@article{cai_bektas_wang_mcclintock_teague_yang_li_2023, title={Accelerated Perovskite Oxide Development for Thermochemical Energy Storage by a High-Throughput Combinatorial Approach}, volume={3}, ISSN={["1614-6840"]}, url={https://doi.org/10.1002/aenm.202203833}, DOI={10.1002/aenm.202203833}, abstractNote={Abstract}, journal={ADVANCED ENERGY MATERIALS}, author={Cai, Runxia and Bektas, Hilal and Wang, Xijun and McClintock, Kyle and Teague, Lauren and Yang, Kunran and Li, Fanxing}, year={2023}, month={Mar} }
 @article{eshete_li_yang_wang_zhang_xie_deng_zhang_jiang_2023, title={Charge Steering in Heterojunction Photocatalysis: General Principles, Design, Construction, and Challenges}, url={https://doi.org/10.1002/smsc.202200041}, DOI={10.1002/smsc.202200041}, abstractNote={Steering charge kinetics is a key to optimizing quantum efficiency. Advancing the design of photocatalysts (ranging from single semiconductor to multicomponent semiconductor junctions) that promise improved photocatalytic performance for converting solar to chemical energy, entails mastery of increasingly more complicated processes. Indeed, charge kinetics become more complex as both charge generation and charge consumption may occur simultaneously on different components, generally with charges being transferred from one component to another. Capturing detailed charge dynamics information in each heterojunction would provide numerous significant benefits for applications and has been needed for a long time. Here, the steering of charge kinetics by modulating charge energy states in the design of semiconductor–metal‐interface‐based heterogeneous photocatalysts is focused. These phenomena can be delineated by separating heterojunctions into classes exhibiting either Schottky/ohmic or plasmonic effects. General principles for the design and construction of heterojunction photocatalysts, including recent advances in the interfacing of semiconductors with graphene, carbon quantum dots, and graphitic carbon nitride are presented. Their limitations and possible future outlook are brought forward to further instruct the field in designing highly efficient photocatalysts.}, journal={Small Science}, author={Eshete, Mesfin and Li, Xiyu and Yang, Li and Wang, Xijun and Zhang, Jinxiao and Xie, Liyan and Deng, Linjie and Zhang, Guozhen and Jiang, Jun}, year={2023}, month={Mar} }
 @article{doan_wang_snurr_2023, title={Computational Screening of Supported Metal Oxide Nanoclusters for Methane Activation: Insights into Homolytic versus Heterolytic C–H Bond Dissociation}, url={https://doi.org/10.1021/acs.jpclett.3c00863}, DOI={10.1021/acs.jpclett.3c00863}, abstractNote={Since its discovery in zeolites, the [CuOCu]2+ motif has played an important role in our understanding of selective methane activation over supported metal oxide nanoclusters. Although there are two known C-H bond dissociation mechanisms, namely, homolytic and heterolytic cleavage, most computational studies on optimizing metal oxide nanoclusters for improved methane activation reactivity have focused only on the homolytic mechanism. In this work, both mechanisms were examined for a set of 21 mixed metal oxide complexes of the form of [M1OM2]2+ (M1 and M2 = Mn, Fe, Co, Ni, Cu, and Zn). Except for pure copper, heterolytic cleavage was found to be the dominant C-H bond activation pathway for all systems. Furthermore, mixed systems including [CuOMn]2+, [CuONi]2+, and [CuOZn]2+ are predicted to possess methane activation activity similar to pure [CuOCu]2+. These results suggest that both homolytic and heterolytic mechanisms should be considered in computing methane activation energies on supported metal oxide nanoclusters.}, journal={The Journal of Physical Chemistry Letters}, author={Doan, Hieu A. and Wang, Xijun and Snurr, Randall Q.}, year={2023}, month={May} }
 @article{mian_wang_wang_kirlikovali_xie_ma_fahy_chen_islamoglu_snurr_et al._2023, title={Structure–Activity Relationship Insights for Organophosphonate Hydrolysis at Ti(IV) Active Sites in Metal–Organic Frameworks}, url={https://doi.org/10.1021/jacs.2c13887}, DOI={10.1021/jacs.2c13887}, abstractNote={Organophosphorus nerve agents are among the most toxic chemicals known and remain threats to humans due to their continued use despite international bans. Metal-organic frameworks (MOFs) have emerged as a class of heterogeneous catalysts with tunable structures that are capable of rapidly detoxifying these chemicals via hydrolysis at Lewis acidic active sites on the metal nodes. To date, the majority of studies in this field have focused on zirconium-based MOFs (Zr-MOFs) that contain hexanuclear Zr(IV) clusters, despite the large toolbox of Lewis acidic transition metal ions that are available to construct MOFs with similar catalytic properties. In particular, very few reports have disclosed the use of a Ti-based MOF (Ti-MOF) as a catalyst for this transformation even though Ti(IV) is a stronger Lewis acid than Zr(IV). In this work, we explored five Ti-MOFs (Ti-MFU-4l, NU-1012-NDC, MIL-125, Ti-MIL-101, MIL-177(LT), and MIL-177(HT)) that each contains Ti(IV) ions in unique coordination environments, including monometallic, bimetallic, octanuclear, triangular clusters, and extended chains, as catalysts to explore how both different node structures and different linkers (e.g., azolate and carboxylate) influence the binding and subsequent hydrolysis of an organophosphorus nerve agent simulant at Ti(IV)-based active sites in basic aqueous solutions. Experimental and theoretical studies confirm that Ti-MFU-4l, which contains monometallic Ti(IV)-OH species, exhibits the best catalytic performance among this series with a half-life of roughly 2 min. This places Ti-MFU-4l as one of the best nerve agent hydrolysis catalysts of any MOF reported to date.}, journal={Journal of the American Chemical Society}, author={Mian, Mohammad Rasel and Wang, Xijun and Wang, Xingjie and Kirlikovali, Kent O. and Xie, Haomiao and Ma, Kaikai and Fahy, Kira M. and Chen, Haoyuan and Islamoglu, Timur and Snurr, Randall Q. and et al.}, year={2023}, month={Apr} }
 @article{gao_wang_corolla_eldred_bose_gao_li_2022, title={Alkali metal halide-coated perovskite redox catalysts for anaerobic oxidative dehydrogenation of n-butane}, volume={8}, ISSN={["2375-2548"]}, url={https://doi.org/10.1126/sciadv.abo7343}, DOI={10.1126/sciadv.abo7343}, abstractNote={
            Oxidative dehydrogenation (ODH) of
            n
            -butane has the potential to efficiently produce butadiene without equilibrium limitation or coke formation. Despite extensive research efforts, single-pass butadiene yields are limited to <23% in conventional catalytic ODH with gaseous O
            2
            . This article reports molten LiBr as an effective promoter to modify a redox-active perovskite oxide, i.e., La
            0.8
            Sr
            0.2
            FeO
            3
            (LSF), for chemical looping–oxidative dehydrogenation of
            n
            -butane (CL-ODHB). Under the working state, the redox catalyst is composed of a molten LiBr layer covering the solid LSF substrate. Characterizations and ab initio molecular dynamics (AIMD) simulations indicate that peroxide species formed on LSF react with molten LiBr to form active atomic Br, which act as reaction intermediates for C─H bond activation. Meanwhile, molten LiBr layer inhibits unselective CO
            2
            formation, leading to 42.5% butadiene yield. The redox catalyst design strategy can be extended to CL-ODH of other light alkanes such as
            iso
            -butane conversion to
            iso
            -butylene, providing a generalized approach for olefin production.
          }, number={30}, journal={SCIENCE ADVANCES}, author={Gao, Yunfei and Wang, Xijun and Corolla, Noel and Eldred, Tim and Bose, Arnab and Gao, Wenpei and Li, Fanxing}, year={2022}, month={Jul} }
 @article{wang_gao_krzystowczyk_iftikhar_dou_cai_wang_ruan_ye_li_2022, title={High-throughput oxygen chemical potential engineering of perovskite oxides for chemical looping applications}, volume={15}, ISSN={["1754-5706"]}, url={https://doi.org/10.1039/D1EE02889H}, DOI={10.1039/d1ee02889h}, abstractNote={Integrating DFT, machine learning and experimental verifications, a high-throughput screening scheme is performed to rationally engineer the redox properties of SrFeO3−δ based perovskites for chemical looping applications.}, number={4}, journal={ENERGY & ENVIRONMENTAL SCIENCE}, publisher={Royal Society of Chemistry (RSC)}, author={Wang, Xijun and Gao, Yunfei and Krzystowczyk, Emily and Iftikhar, Sherafghan and Dou, Jian and Cai, Runxia and Wang, Haiying and Ruan, Chongyan and Ye, Sheng and Li, Fanxing}, year={2022}, month={Feb} }
 @article{wang_jiang_hu_ye_wang_wu_yang_li_zhang_chen_et al._2022, title={Quantitatively Determining Surface–Adsorbate Properties from Vibrational Spectroscopy with Interpretable Machine Learning}, url={https://doi.org/10.1021/jacs.2c06288}, DOI={10.1021/jacs.2c06288}, abstractNote={Learning microscopic properties of a material from its macroscopic measurables is a grand and challenging goal in physical science. Conventional wisdom is to first identify material structures exploiting characterization tools, such as spectroscopy, and then to infer properties of interest, often with assistance of theory and simulations. This indirect approach has limitations due to the accumulation of errors from retrieving structures from spectral signals and the lack of quantitative structure-property relationship. A new pathway directly from spectral signals to microscopic properties is highly desirable, as it would offer valuable guidance toward materials evaluation and design via spectroscopic measurements. Herein, we exploit machine-learned vibrational spectroscopy to establish quantitative spectrum-property relationships. Key interaction properties of substrate-adsorbate systems, including adsorption energy and charge transfer, are quantitatively determined directly from Infrared and Raman spectroscopic signals of the adsorbates. The machine-learned spectrum-property relationships are presented as mathematical formulas, which are physically interpretable and therefore transferrable to a series of metal/alloy surfaces. The demonstrated ability of quantitative determination of hard-to-measure microscopic properties using machine-learned spectroscopy will significantly broaden the applicability of conventional spectroscopic techniques for materials design and high throughput screening under operando conditions.}, journal={Journal of the American Chemical Society}, author={Wang, Xijun and Jiang, Shuang and Hu, Wei and Ye, Sheng and Wang, Tairan and Wu, Fan and Yang, Li and Li, Xiyu and Zhang, Guozhen and Chen, Xin and et al.}, year={2022}, month={Sep} }
 @article{iftikhar_martin_wang_liu_gao_li_2022, title={Ru-promoted perovskites as effective redox catalysts for CO2 splitting and methane partial oxidation in a cyclic redox scheme}, volume={11}, ISSN={["2040-3372"]}, url={https://doi.org/10.1039/D2NR04437D}, DOI={10.1039/d2nr04437d}, abstractNote={The current study reports AxA′1−xByB′1−yO3−δ perovskite redox catalysts (RCs) for CO2-splitting and methane partial oxidation (POx) in a cyclic redox scheme.}, journal={NANOSCALE}, author={Iftikhar, Sherafghan and Martin, William and Wang, Xijun and Liu, Junchen and Gao, Yunfei and Li, Fanxing}, year={2022}, month={Nov} }
 @article{ruan_wang_wang_zheng_li_lin_liu_li_wang_2022, title={Selective catalytic oxidation of ammonia to nitric oxide via chemical looping}, volume={13}, ISSN={["2041-1723"]}, url={https://doi.org/10.1038/s41467-022-28370-0}, DOI={10.1038/s41467-022-28370-0}, abstractNote={Abstract}, number={1}, journal={NATURE COMMUNICATIONS}, publisher={Springer Science and Business Media LLC}, author={Ruan, Chongyan and Wang, Xijun and Wang, Chaojie and Zheng, Lirong and Li, Lin and Lin, Jian and Liu, Xiaoyan and Li, Fanxing and Wang, Xiaodong}, year={2022}, month={Feb} }
 @article{zhu_gao_wang_haribal_liu_neal_bao_wu_wang_li_2021, title={A tailored multi-functional catalyst for ultra-efficient styrene production under a cyclic redox scheme}, volume={12}, ISSN={["2041-1723"]}, url={https://doi.org/10.1038/s41467-021-21374-2}, DOI={10.1038/s41467-021-21374-2}, abstractNote={Abstract}, number={1}, journal={NATURE COMMUNICATIONS}, publisher={Springer Science and Business Media LLC}, author={Zhu, Xing and Gao, Yunfei and Wang, Xijun and Haribal, Vasudev and Liu, Junchen and Neal, Luke M. and Bao, Zhenghong and Wu, Zili and Wang, Hua and Li, Fanxing}, year={2021}, month={Feb} }
 @article{jia_wang_yin_zhong_sharman_luo_jiang_2021, title={Edge-effect enhanced catalytic CO oxidation by atomically dispersed Pt on nitride-graphene}, url={https://doi.org/10.1039/D0TA10907J}, DOI={10.1039/D0TA10907J}, abstractNote={The polarization charge on Gr/NGr supported Pt is found to be directly related to the stability and reactivity of the reactants.}, journal={Journal of Materials Chemistry A}, publisher={Royal Society of Chemistry (RSC)}, author={Jia, Chuanyi and Wang, Xijun and Yin, Huabing and Zhong, Wenhui and Sharman, Edward and Luo, Yi and Jiang, Jun}, year={2021} }
 @article{zhong_qiu_shen_wang_yuan_jia_bi_jiang_2021, title={Electronic Spin Moment As a Catalytic Descriptor for Fe Single-Atom Catalysts Supported on C2N}, volume={143}, url={https://doi.org/10.1021/jacs.1c00889}, DOI={10.1021/jacs.1c00889}, abstractNote={The electrocatalytic activity of transition-metal-based compounds is strongly related to the spin states. However, the underlying relationship connecting spin to catalytic activity remains unclear. Herein, we carried out density functional theory calculations on oxygen reduction reaction (ORR) catalyzed by Fe single-atom supported on C2N (C2N-Fe) to shed light on this relationship. It is found that the change of electronic spin moments of Fe and O2 due to molecular-catalyst adsorption scales with the amount of electron transfer from Fe to O2, which promotes the catalytic activity of C2N-Fe for driving ORR. The nearly linear relationship between the catalytic activity and spin moment variation suggests electronic spin moment as a promising catalytic descriptor for Fe single-atom based catalysts. Following the revealed relationship, the ORR barrier on C2N-Fe was tuned to be as low as 0.10 eV through judicious manipulation of spin states. These findings thus provide important insights into the relationship between catalytic activity and spin, leading to new strategies for designing transition metal single-atom catalysts.}, number={11}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Zhong, Wenhui and Qiu, Yue and Shen, Hujun and Wang, Xijun and Yuan, Jianyong and Jia, Chuanyi and Bi, Siwei and Jiang, Jun}, year={2021}, month={Mar}, pages={4405–4413} }
 @article{wang_gao_wang_cai_chung_iftikhar_wang_li_2021, title={Liquid Metal Shell as an Effective Iron Oxide Modifier for Redox-Based Hydrogen Production at Intermediate Temperatures}, volume={11}, ISSN={["2155-5435"]}, url={https://doi.org/10.1021/acscatal.1c02102}, DOI={10.1021/acscatal.1c02102}, abstractNote={This study reports molten metals (bismuth, indium, and tin) as effective modifiers for iron-based redox catalysts in the context of chemical looping-based hydrogen production at intermediate temperatures (450–650 °C) from low-calorific-value waste gas (e.g., blast furnace gas). The effects of the bismuth promoter on both the surface and bulk properties of iron oxides were studied in detail. Transmission electron microscopy and energy-dispersive spectroscopy (TEM-EDS), low-energy ion scattering (LEIS), Raman spectroscopy, and 18O2 exchange experiment revealed that the bismuth modifier forms an overlayer covering the bulk iron (oxides), leading to better anti-coking properties compared to reference La0.8Sr0.2FeO3- and Ce0.9Gd0.1O2-supported iron oxides. The Bi-modified sample also exhibited improved anti-sintering properties and high redox activity, resulting in a 4-fold increase in oxygen capacity compared to pristine Fe2O3 (28.9 vs 6.4 wt %) under a cyclic redox reaction at 550 °C. Meanwhile, a small amount of bismuth is doped into the iron oxide structure to effectively enhance its redox properties by lowering the oxygen vacancy formation energy (from 3.1 to 2.1 eV) and the energy barrier for vacancy migration, as confirmed by the experimental results and density functional theory (DFT) calculations. Reactive testing indicates that Bi-modified redox catalysts are highly active to convert low-calorific-value waste gases such as blast furnace gas. Our study also indicates that this strategy can be generalized to low-melting-point metals such as Bi, In, and Sn for iron oxide modification in chemical looping processes.}, number={16}, journal={ACS CATALYSIS}, publisher={American Chemical Society (ACS)}, author={Wang, Iwei and Gao, Yunfei and Wang, Xijun and Cai, Runxia and Chung, Chingchang and Iftikhar, Sherafghan and Wang, Wei and Li, Fanxing}, year={2021}, month={Aug}, pages={10228–10238} }
 @article{liu_gao_wang_li_2021, title={Molten-salt-mediated carbon dioxide capture and superequilibrium utilization with ethane oxidative dehydrogenation}, volume={2}, ISSN={["2666-3864"]}, DOI={10.1016/j.xcrp.2021.100503}, abstractNote={Existing CO2-mediated oxidative dehydrogenation (CO2-ODH) of ethane has yet to demonstrate >60% single-pass CO yield due to the intrinsic equilibrium limitations. We report a unique approach with mixed molten carbonates as a reaction medium for CO2-ODH, which strategically partitions the CO2-ODH reactions into gas and molten-salt phases and facilitates integrated CO2 capture from power plant flue gases. An 89% CO yield was achieved at 770°C, doubling the equilibrium limitation of conventional CO2-ODH. The high CO yield in turn enhances ethylene formation. Further characterizations confirmed that molten-salt mediated ODH (MM-ODH) proceeds through a gas-phase cracking and molten-salt mediated reverse water-gas-shift reaction pathway. Based on this understanding, thermodynamic analysis and ab initio molecular dynamics simulations were conducted to develop general principles to optimize the molten-salt reaction medium. Process analyses confirm that MM-ODH has the potential to be significantly more efficient for CO2 capture and utilization than conventional CO2-ODH.}, number={7}, journal={CELL REPORTS PHYSICAL SCIENCE}, author={Liu, Junchen and Gao, Yunfei and Wang, Xijun and Li, Fanxing}, year={2021}, month={Jul} }
 @article{wang_krzystowczyk_dou_li_2021, title={Net Electronic Charge as an Effective Electronic Descriptor for Oxygen Release and Transport Properties of SrFeO3-Based Oxygen Sorbents}, volume={33}, ISSN={["1520-5002"]}, url={https://doi.org/10.1021/acs.chemmater.0c04658}, DOI={10.1021/acs.chemmater.0c04658}, abstractNote={Perovskite oxides, as oxygen sorbents, exhibit excellent potential in thermochemical redox applications such as chemical looping air separation (CLAS), resulting from their excellent redox properti...}, number={7}, journal={CHEMISTRY OF MATERIALS}, publisher={American Chemical Society (ACS)}, author={Wang, Xijun and Krzystowczyk, Emily and Dou, Jian and Li, Fanxing}, year={2021}, month={Apr}, pages={2446–2456} }
 @article{han_zhou_wang_liu_xiong_zhang_gu_zhuang_zhang_li_et al._2021, title={One-step synthesis of single-site vanadium substitution in 1T-WS2 monolayers for enhanced hydrogen evolution catalysis}, volume={12}, ISSN={["2041-1723"]}, url={https://doi.org/10.1038/s41467-021-20951-9}, DOI={10.1038/s41467-021-20951-9}, abstractNote={Abstract}, number={1}, journal={NATURE COMMUNICATIONS}, author={Han, Ali and Zhou, Xiaofeng and Wang, Xijun and Liu, Sheng and Xiong, Qihua and Zhang, Qinghua and Gu, Lin and Zhuang, Zechao and Zhang, Wenjing and Li, Fanxing and et al.}, year={2021}, month={Jan} }
 @article{dang_tang_liu_li_wang_zhong_luo_jiang_2021, title={Regulating Electronic Spin Moments of Single-Atom Catalyst Sites via Single-Atom Promoter Tuning on S-Vacancy MoS2 for Efficient Nitrogen Fixation}, volume={8}, url={https://doi.org/10.1021/acs.jpclett.1c02432}, DOI={10.1021/acs.jpclett.1c02432}, abstractNote={The electrocatalytic activity of transition-metal (TM)-based catalysts is correlated with the spin states of metal atoms. However, developing a way to manipulate spin remains a great challenge. Using first-principles calculations, we first report the crucial role of the spin of exposed Mo atoms around an S-vacancy in the electrocatalytic dinitrogen reduction reaction on defective MoS2 nanosheets and propose a novel strategy for regulating the electronic spin moments by tuning a single-atom promoter (SAP). Single TM atoms adsorbed on a defective MoS2 basal plane serve as SAPs via a noncontact interaction with an exposed Mo active site, inducing a significant spin polarization that promotes N2 adsorption and activation. Interestingly, by changing only the adsorption site of the TM atom, we are able to change the spin moments of the Mo atom, over a wide range of tunable values. The spin moments can be tuned to largely improve the catalytic activity of MoS2 toward the reduction of N2 to NH3.}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Dang, Qian and Tang, Shaobin and Liu, Tianyong and Li, Xiaokang and Wang, Xijun and Zhong, Wenhui and Luo, Yi and Jiang, Jun}, year={2021}, month={Sep}, pages={8355–8362} }
 @article{ruan_wang_wang_li_lin_liu_li_wang_2021, title={Selective catalytic oxidation of ammonia to nitric oxide via chemical looping}, url={https://doi.org/10.21203/rs.3.rs-350833/v1}, DOI={10.21203/rs.3.rs-350833/v1}, abstractNote={Abstract}, author={Ruan, Chongyan and Wang, Xijun and Wang, Chaojie and Li, Lin and Lin, Jian and Liu, Xiao Yan and Li, Fanxing and Wang, Xiaodong}, year={2021}, month={Apr} }
 @article{wu_zhan_yang_zhuo_wang_li_luo_jiang_2021, title={Spatial Confinement of a Carbon Nanocone for an Efficient Oxygen Evolution Reaction}, volume={12}, url={https://doi.org/10.1021/acs.jpclett.1c00267}, DOI={10.1021/acs.jpclett.1c00267}, abstractNote={A major bottleneck of large-scale water splitting for hydrogen production is the lack of catalysts for the oxygen evolution reaction (OER) with low cost and high efficiency. In this work, we proposed an electrocatalyst of a curved carbon nanocone embedded with two TMN4 active sites (TM = transition metal) and used first-principles calculations to investigate their OER mechanisms and catalytic activities. In the particular spatial confinement of a curved nanocone, we found that the distance between intermediates adsorbed on two active sites is shorter than the distance between these two active sites. This finding can be used to enhance OER activity by distance-dependent interaction between intermediates through two different mechanisms. The first mechanism in which an O2 molecule is generated from two neighboring *O intermediates exhibits a linear activity trend, and the lowest overpotential is 0.27 V for the FeN4 system. In the second mechanism, selective stabilization of the *OOH intermediate is realized, leading to a new scaling relationship (ΔG*OOH = ΔG*OH + 3.04 eV) associated with a modified OER activity volcano (theoretical volcano apex at 0.29 V). The studied mechanisms of the spatial confinement of a carbon nanocone provide a new perspective for designing efficient OER catalysts.}, number={9}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Wu, Fan and Zhan, Shaoqi and Yang, Li and Zhuo, Zhiwen and Wang, Xijun and Li, Xiyu and Luo, Yi and Jiang, Jun}, year={2021}, month={Mar}, pages={2252–2258} }
 @article{zhang_liu_tao_wang_cao_hu_2021, title={Tunable Electric and Magnetic Properties of Transition Metal@NxCy-Graphene Materials by Different Metal and Defect Types}, volume={9}, ISSN={["1861-471X"]}, DOI={10.1002/asia.202100752}, abstractNote={Abstract}, journal={CHEMISTRY-AN ASIAN JOURNAL}, author={Zhang, Fengxiang and Liu, Haixia and Tao, Furong and Wang, Xijun and Cao, Xinrui and Hu, Wei}, year={2021}, month={Sep} }
 @article{gao_wang_liu_huang_zhao_zhao_wang_li_2020, title={A molten carbonate shell modified perovskite redox catalyst for anaerobic oxidative dehydrogenation of ethane}, volume={6}, ISSN={["2375-2548"]}, url={https://doi.org/10.1126/sciadv.aaz9339}, DOI={10.1126/sciadv.aaz9339}, abstractNote={Molten carbonate leads to a 10-fold ethylene yield increase by facilitating oxygen transport while blocking nonselective sites.}, number={17}, journal={SCIENCE ADVANCES}, publisher={American Association for the Advancement of Science (AAAS)}, author={Gao, Yunfei and Wang, Xijun and Liu, Junchen and Huang, Chuande and Zhao, Kun and Zhao, Zengli and Wang, Xiaodong and Li, Fanxing}, year={2020}, month={Apr} }
 @article{dou_krzystowczyk_wang_robbins_ma_liu_li_2020, title={A- and B-site Codoped SrFeO3 Oxygen Sorbents for Enhanced Chemical Looping Air Separation}, volume={13}, ISSN={["1864-564X"]}, url={http://dx.doi.org/10.1002/cssc.201902698}, DOI={10.1002/cssc.201902698}, abstractNote={Abstract}, number={2}, journal={CHEMSUSCHEM}, publisher={Wiley}, author={Dou, Jian and Krzystowczyk, Emily and Wang, Xijun and Robbins, Thomas and Ma, Liang and Liu, Xingbo and Li, Fanxing}, year={2020}, month={Jan}, pages={385–393} }
 @article{lv_li_yang_wang_zhang_zhang_jiang_2020, title={Azopyrazole-Based Photoswitchable Anion Receptor for Dihydrogen Phosphate Transport}, volume={124}, ISSN={["1520-5215"]}, url={https://doi.org/10.1021/acs.jpca.0c08108}, DOI={10.1021/acs.jpca.0c08108}, abstractNote={Small-molecule anion carriers are potential reagents used in the treatment of diseases caused by dysregulated anion transport. Photoswitchable anion receptors, which can be reversibly switched between isomers by light and thereby cause reversible changes in anion binding affinity, have been receiving enormous interest. Here, based on the well-known photoswitch 1-N-methyl-3-phenylazopyrazole (3pzH), we designed a novel tetramethylamide-3pzH (3pzH_TA) photoswitchable receptor that achieves highly efficient and durable anion transportation. It enables high photoisomerization ratios of E → Z (>98%) and Z → E (97%) with a thermal half-life two times longer than that of 3pzH. We further demonstrated the high sensitivity of 3pzH_TA toward H2PO4- anion and revealed the key role of hydrogen bonds between H2PO4- and Z isomer in the strength of anion binding. Our findings open up a new strategy for the rational design and understanding of new types of photoswitchable anion receptors.}, number={47}, journal={JOURNAL OF PHYSICAL CHEMISTRY A}, publisher={American Chemical Society (ACS)}, author={Lv, Shasha and Li, Xiyu and Yang, Li and Wang, Xijun and Zhang, Jinxiao and Zhang, Guozhen and Jiang, Jun}, year={2020}, month={Nov}, pages={9692–9697} }
 @article{wang_jia_sharman_zhang_li_jiang_2020, title={Carbon Monoxide Oxidation Promoted by Surface Polarization Charges in a CuO/Ag Hybrid Catalyst}, volume={10}, ISSN={["2045-2322"]}, url={https://doi.org/10.1038/s41598-020-59531-0}, DOI={10.1038/s41598-020-59531-0}, abstractNote={Abstract}, number={1}, journal={SCIENTIFIC REPORTS}, author={Wang, Xijun and Jia, Chuanyi and Sharman, Edward and Zhang, Guozhen and Li, Xin and Jiang, Jun}, year={2020}, month={Feb} }
 @article{wang_ye_hu_sharman_liu_liu_luo_jiang_2020, title={Electric Dipole Descriptor for Machine Learning Prediction of Catalyst Surface-Molecular Adsorbate Interactions}, volume={142}, ISBN={1520-5126}, url={https://doi.org/10.1021/jacs.0c01825}, DOI={10.1021/jacs.0c01825}, abstractNote={The challenge of evaluating catalyst surface-molecular adsorbate interactions holds the key for rational design of catalysts. Finding an experimentally measurable and theoretically computable descriptor for evaluating surface-adsorbate interactions is a significant step toward achieving this goal. Here we show that the electric dipole moment can serve as a convenient yet accurate descriptor for establishing structure-property relationships for molecular adsorbates on metal catalyst surfaces. By training a machine-learning neural network with a large dataset of first-principles calculations, we achieve quick and accurate predictions of molecular adsorption energy and transferred charge. The training model using NO/CO@Au(111) can be extended to study additional substrates such as Au(001) or Ag(111), thus exhibiting extraordinary transferability. These findings validate the effectiveness of the electric dipole descriptor, providing an efficient modality for future catalyst design.}, number={17}, journal={JOURNAL OF THE AMERICAN CHEMICAL SOCIETY}, publisher={American Chemical Society (ACS)}, author={Wang, Xijun and Ye, Sheng and Hu, Wei and Sharman, Edward and Liu, Ran and Liu, Yan and Luo, Yi and Jiang, Jun}, year={2020}, pages={7737–7743} }
 @article{eshete_yang_sharman_li_wang_zhang_jiang_2020, title={Enabling Efficient Charge Separation for Optoelectronic Conversion via an Energy-Dependent Z-Scheme n-Semiconductor–Metal–p-Semiconductor Schottky Heterojunction}, volume={11}, url={https://doi.org/10.1021/acs.jpclett.0c00754}, DOI={10.1021/acs.jpclett.0c00754}, abstractNote={Achieving good charge separation while maintaining energetic electronic states in heterostructures is a challenge in designing efficient photocatalyst materials. Using first-principles calculations, we propose a Z-scheme Sn-m-Sp (n-Semiconductor-Metal-p-Semiconductor) heterojunction as a viable avenue for achieving broad spectrum sunlight absorption, and importantly, energy-dependent charge separation. As a proof-of-concept investigation, we investigated two ternary heterostructures, CdS-Au-PdO and SnO2-W-Ag2O, in which the electronic Fermi levels line up by virtue of the presence of an intermediate metal layer. A cascade of work functions in the relative order Wn < Wm < Wp drives electrons flowing from Sn to m and from m to Sp. The inner electric fields established at the Sn-m and m-Sp Schottky junctions selectively guide low-energy photo-excited electrons from Sn (CdS/SnO2) and low-energy holes from Sp (PdO/Ag2O) to the interposing Au or W metal, respectively. Importantly, relatively low Schottky barriers enforce charge separation by constraining high-energy photo-generated charges to the individual semiconductor layers. Operating together, these two mechanisms enable achievement of highly efficient optoelectronic conversion.}, number={9}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Eshete, Mesfin and Yang, Li and Sharman, Edward and Li, Xiyu and Wang, Xijun and Zhang, Guozhen and Jiang, Jun}, year={2020}, month={May}, pages={3313–3319} }
 @article{wang_wang_liu_ji_wang_2020, title={Ohmic contact formation mechanisms of TiN film on 4H-SiC}, volume={46}, ISSN={["1873-3956"]}, url={http://dx.doi.org/10.1016/j.ceramint.2019.11.206}, DOI={10.1016/j.ceramint.2019.11.206}, abstractNote={The atomic structure, interfacial charge distribution, bonding nature, and interfacial electronic states of a 4H–SiC/TiN interface are systematically investigated to understand the Ohmic contact formation mechanisms of TiN to 4H–SiC. The experiment results clearly demonstrate that the well-arranged TiN (111)-oriented lattice planes are parallel to the (0001) SiC-oriented substrate, which is in line with the XRD results. In addition, the interface is coherent without any secondary phase layers, amorphous layers, or transition regions, which confirms the direct contact of TiN to SiC at the atomic scale, exhibiting a linear current–voltage relationship. Quantitatively, first-principle calculations reveal that the Schottky barrier height (SBH) is as low as 0.03 eV and that the band gap nearly vanishes at the interface, indicating an excellent Ohmic contact of TiN to 4H–SiC. Furthermore, the SBH is significantly reduced through the interfacial charge polarization effect and strong coupling of interfacial electronic states, enhancing the quantum electron transport. The present results provide insight into the complicated electronic effects of the Ohmic contact interface and indicate that TiN is a promising SiC Ohmic contact material for advanced next-generation power device applications.}, number={6}, journal={CERAMICS INTERNATIONAL}, author={Wang, Zhongtao and Wang, Xijun and Liu, Wei and Ji, Xiaoliang and Wang, Chunqing}, year={2020}, month={Apr}, pages={7142–7148} }
 @article{tang_dang_liu_zhang_zhou_li_wang_sharman_luo_jiang_2020, title={Realizing a Not-Strong-Not-Weak Polarization Electric Field in Single-Atom Catalysts Sandwiched by Boron Nitride and Graphene Sheets for Efficient Nitrogen Fixation}, volume={142}, url={https://doi.org/10.1021/jacs.0c09527}, DOI={10.1021/jacs.0c09527}, abstractNote={Developing efficient single-atom catalysts (SACs) for nitrogen fixation is of great importance while remaining a great challenge. The lack of an effective strategy to control the polarization electric field of SACs limits their activity and selectivity. Here, using first-principles calculations, we report that a single transition metal (TM) atom sandwiched between hexagonal boron nitride (h-BN) and graphene sheets (namely, BN/TM/G) acts as an efficient SAC for the electrochemical nitrogen reduction reaction (NRR). These sandwich structures realize stable and tunable interfacial polarization fields that enable the TM atom to donate electrons to a neighboring B atom as the active site. As a result, the partially occupied pz orbital of a B atom can form B-to-N π-back bonding with the antibonding state of N2, thus weakening the N≡N bond. The not-strong-not-weak electric field on the h-BN surface further promotes N2 adsorption and activation. The NRR catalytic activity of the BN/TM/G system is highly correlated with the degree of positively polarized charges on the TM atom. In particular, BN/Ti/G and BN/V/G are identified as promising NRR catalysts with high stability, offering excellent energy efficiency and suppression of the competing hydrogen evolution reaction.}, number={45}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Tang, Shaobin and Dang, Qian and Liu, Tianyong and Zhang, Shiyong and Zhou, Zhonggao and Li, Xiaokang and Wang, Xijun and Sharman, Edward and Luo, Yi and Jiang, Jun}, year={2020}, month={Nov}, pages={19308–19315} }
 @article{sun_feng_wang_zhang_luo_jiang_2020, title={Regulation of Electronic Structure of Graphene Nanoribbon by Tuning Long-Range Dopant–Dopant Coupling at Distance of Tens of Nanometers}, volume={11}, url={https://doi.org/10.1021/acs.jpclett.0c01839}, DOI={10.1021/acs.jpclett.0c01839}, abstractNote={Long-range dopant-dopant coupling in graphene nanoribbon (GNR) has been under intensive study for a very long time. Using a newly developed dopant central insertion scheme (DCIS), we performed first-principles study on multiple H, O, OH, and FeN4 dopants in long (up to 1000 nm) GNRs and found that, although potential energy of the dopant decays exponentially as a function of distance to the dopant, GNR's electronic density of states (DOS) exhibits wave-like oscillation modulated by dopants separated at a distance up to 100 nm. Such an oscillation strongly infers the purely quantum mechanical resonance states constrained between double quantum wells. This has been unambiguously confirmed by our DCIS study together with a one-dimensional quantum well model study, leading to a proof-of-principle protocol prescribing on-demand GNR-DOS regulation. All these not only reveal the underlining mechanism and importance of long-range dopant-dopant coupling specifically reported in GNR, but also open a novel highway for rationally optimizing and designing two-dimensional materials.}, number={16}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Sun, Jiace and Feng, Shuo and Wang, Xijun and Zhang, Guozhen and Luo, Yi and Jiang, Jun}, year={2020}, month={Aug}, pages={6907–6913} }
 @article{jia_zhang_wang_zhong_prezhdo_luo_jiang_2020, title={Sharp-tip enhanced catalytic CO oxidation by atomically dispersed Pt1/Pt2 on a raised graphene oxide platform}, url={https://doi.org/10.1039/D0TA04156D}, DOI={10.1039/D0TA04156D}, abstractNote={Sharp carbon-tip on defective graphene oxide induces strong local electric field on Pt-site, offering high catalytic performance.}, journal={Journal of Materials Chemistry A}, publisher={Royal Society of Chemistry (RSC)}, author={Jia, Chuanyi and Zhang, Yujin and Wang, Xijun and Zhong, Wenhui and Prezhdo, Oleg V. and Luo, Yi and Jiang, Jun}, year={2020} }
 @article{dou_krzystowczyk_wang_richard_robbins_li_2020, title={Sr1-xCaxFe1-yCoyO3-delta as facile and tunable oxygen sorbents for chemical looping air separation}, volume={2}, ISSN={["2515-7655"]}, url={https://doi.org/10.1088/2515-7655/ab7cb0}, DOI={10.1088/2515-7655/ab7cb0}, abstractNote={Abstract}, number={2}, journal={JOURNAL OF PHYSICS-ENERGY}, publisher={IOP Publishing}, author={Dou, Jian and Krzystowczyk, Emily and Wang, Xijun and Richard, Anthony R. and Robbins, Thomas and Li, Fanxing}, year={2020}, month={Apr} }
 @article{krzystowczyk_wang_dou_haribal_li_2020, title={Substituted SrFeO3 as robust oxygen sorbents for thermochemical air separation: correlating redox performance with compositional and structural properties}, volume={22}, url={http://dx.doi.org/10.1039/d0cp00275e}, DOI={10.1039/d0cp00275e}, abstractNote={Quantification of the dopant effect on SrFeO3 provides a potentially effective strategy for developing improved sorbents for thermochemical air separation.}, number={16}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Krzystowczyk, Emily and Wang, Xijun and Dou, Jian and Haribal, Vasudev and Li, Fanxing}, year={2020}, pages={8924–8932} }
 @article{tuning phase transitions in metal oxides by hydrogen doping: a first-principles study_2020, url={http://dx.doi.org/10.1021/acs.jpclett.0c00097}, DOI={10.1021/acs.jpclett.0c00097}, abstractNote={Optimizing physical or chemical properties via electronic phase transitions is important for developing high-performance semiconductor materials. Using first principles calculations, we established hydrogen-doping (H-doping) as an alternative strategy for modulating phase transitions in metal oxide semiconductors. We found that H-doping can induce an insulator-to-metal phase transition in rutile TiO2 or wurtzite ZnO, a metal-to-insulator phase transition in rutile VO2, and sequential insulator-metal-insulator phase transitions in SnO2. H-doping not only creates defect-induced states inside the original bandgap, but also induces new occupancy patterns in conduction band edge states. A linear relationship between occupation of the conduction band edge and H-doping concentration was found, offering the possibility of precisely tuning the material's free-carrier concentration, electrical conductance, and photo-absorption ability. We envision that this work will provide a promising way to tune electrical phase transitions in metal oxides.}, journal={The Journal of Physical Chemistry Letters}, year={2020}, month={Jan} }
 @article{yu_wang_wang_zhang_ye_huang_luo_sharman_chen_jiang_2020, title={Using Machine Learning to Predict the Dissociation Energy of Organic Carbonyls}, volume={124}, ISSN={["1520-5215"]}, url={https://doi.org/10.1021/acs.jpca.0c01280}, DOI={10.1021/acs.jpca.0c01280}, abstractNote={Bond dissociation energy (BDE), an indicator of the strength of chemical bonds, exhibits great potential for evaluating and screening high-performance materials and catalysts, which are of critical importance in industrial applications. However, the measurement or computation of BDE via conventional experimental or theoretical methods is usually costly and involved, substantially preventing BDE from being applied to large-scale and high-throughput studies. Therefore, a potentially more efficient approach for estimating BDE is highly desirable. To this end, we have combined first-principles calculations and machine learning techniques, including neural networks and random forest, to explore the inner relationships between carbonyl structure and its BDE. Results show that machine learning can not only effectively reproduce the computed BDEs of carbonyls, but also in turn serve as guidance for the rational design of carbonyl structure aimed at optimizing performance.}, number={19}, journal={JOURNAL OF PHYSICAL CHEMISTRY A}, publisher={American Chemical Society (ACS)}, author={Yu, Haishan and Wang, Ying and Wang, Xijun and Zhang, Jinxiao and Ye, Sheng and Huang, Yan and Luo, Yi and Sharman, Edward and Chen, Shilu and Jiang, Jun}, year={2020}, month={May}, pages={3844–3850} }
 @article{xie_yang_ge_wang_jiang_2019, title={Bandgap tuning of C3N monolayer: A first-principles study}, volume={520}, url={https://doi.org/10.1016/j.chemphys.2019.01.009}, DOI={10.1016/j.chemphys.2019.01.009}, abstractNote={The newly found graphene-like material C3N exhibits great potential in a variety of important applications, due to its unique topological and electronic structures. To extend the utilization, a crucial challenge is to make its intrinsic bandgap (1.03 eV) tunable. Here we performed first-principles calculations to investigate the band structure variations of C3N monolayer under various surface modification treatments, including defect engineering, surface decoration and substitutional doping. Results show that those treatments can induce impurity states, orbital rehybridization, and n- or p-type doping simultaneously, and therefore enable effective band structure adjustment. Importantly, some linear relationships between the bandgap and doping concentration are revealed, paving the way for precise control of C3N bandgap.}, journal={Chemical Physics}, publisher={Elsevier BV}, author={Xie, Liyan and Yang, Li and Ge, Wanying and Wang, Xijun and Jiang, Jun}, year={2019}, month={Apr}, pages={40–46} }
 @article{xie_li_wang_ge_zhang_jiang_zhang_2019, title={Bimetallic Pd/Co Embedded in Two-Dimensional Carbon-Nitride for Z-Scheme Photocatalytic Water Splitting}, volume={123}, url={https://doi.org/10.1021/acs.jpcc.8b10521}, DOI={10.1021/acs.jpcc.8b10521}, abstractNote={Two-dimensional s-triazine-based graphitic carbon nitride (g-CN) material with a band gap of 3.18 eV has emerged as a promising photocatalyst for water splitting. Here, we propose a Z-scheme photocatalyst by embedding Pd(OH)2– and Co(OH)2– groups in different parts of g-CN simultaneously. Density functional theory calculations show that it extends solar light absorption of g-CN into visible and infrared regions, realizes efficient charge separation, and can catalyze water splitting to produce O2 and H2, respectively. The staggered band alignment meets the requirement of the Z-scheme. Importantly, ab initio nonadiabatic molecular dynamics simulations suggest that the photogenerated hole evolution accords with anticipation for subsequent water-splitting reactions. The computed Gibbs-free energy and overpotentials confirm the feasibility of hydrogen evolution reactions on the Co-centered fragment and oxygen evolution reactions on the Pd-centered fragment, respectively. It is expected that this new Z-scheme m...}, number={3}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Xie, Liyan and Li, Xiyu and Wang, Xijun and Ge, Wanying and Zhang, Jinxiao and Jiang, Jun and Zhang, Guozhen}, year={2019}, month={Jan}, pages={1846–1851} }
 @article{jia_wang_zhong_wang_prezhdo_luo_jiang_2019, title={Catalytic Chemistry Predicted by a Charge Polarization Descriptor: Synergistic O2 Activation and CO Oxidation by Au−Cu Bimetallic Clusters on TiO2(101)}, volume={2}, url={https://doi.org/10.1021/acsami.9b00925}, DOI={10.1021/acsami.9b00925}, abstractNote={The versatile properties of bimetallic nanoparticles greatly expand the range of catalyzed chemical reactions. We demonstrate that surface chemistry can be understood and predicted using a simple adsorbate-surface interaction descriptor that relates charge polarization to chemical reactivity. Our density functional theory studies of O2 activation and CO oxidation catalyzed by Au7-Cu1 bimetallic nanoparticles supported on the TiO2(101) surface demonstrate that the generated oxidized Cu atom (CuO x) can efficiently inhibit the aggregation of the active Cu sites. Moreover, because of the strong dipole-dipole interaction between the surface and the adsorbate on the oxidized Cu site, the adsorption of CO + O2/CO + O can be significantly enhanced, which can decrease the CO oxidation barriers and further improve catalytic performance. The product of the two electric dipole moments provides a parameter that allows us to predict the key catalytic properties for different adsorption sites and reaction pathways. The reported findings provide important insights into the mechanism of chemical reactivity of metallic clusters and generate a valuable principle for catalyst design.}, number={9}, journal={ACS Applied Materials & Interfaces}, publisher={American Chemical Society (ACS)}, author={Jia, Chuanyi and Wang, Xijun and Zhong, Wenhui and Wang, Zhunzhun and Prezhdo, Oleg V. and Luo, Yi and Jiang, Jun}, year={2019}, month={Feb}, pages={9629–9640} }
 @article{yang_huang_yang_li_wang_zhang_luo_jiang_2019, title={Correction to “Protecting Single Atom Catalysts with Graphene/Carbon-Nitride “Chainmail””}, volume={10}, url={https://doi.org/10.1021/acs.jpclett.9b02718}, DOI={10.1021/acs.jpclett.9b02718}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVAddition/CorrectionNEXTORIGINAL ARTICLEThis notice is a correctionCorrection to “Protecting Single Atom Catalysts with Graphene/Carbon-Nitride “Chainmail””Tongtong YangTongtong YangMore by Tongtong Yang, Yan HuangYan HuangMore by Yan Huang, Li YangLi YangMore by Li Yang, Xiyu LiXiyu LiMore by Xiyu Li, Xijun WangXijun WangMore by Xijun Wanghttp://orcid.org/0000-0001-9155-7653, Guozhen ZhangGuozhen ZhangMore by Guozhen Zhanghttp://orcid.org/0000-0003-0125-9666, Yi LuoYi LuoMore by Yi Luo, and Jun Jiang*Jun JiangMore by Jun Jianghttp://orcid.org/0000-0002-6116-5605Cite this: J. Phys. Chem. Lett. 2019, 10, 20, 6088Publication Date (Web):September 30, 2019Publication History Published online30 September 2019Published inissue 17 October 2019https://doi.org/10.1021/acs.jpclett.9b02718Copyright © 2019 American Chemical SocietyRIGHTS & PERMISSIONSArticle Views786Altmetric-Citations-LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (302 KB) Get e-AlertsSupporting Info (1)»Supporting Information Supporting Information Get e-Alerts}, number={20}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Yang, Tongtong and Huang, Yan and Yang, Li and Li, Xiyu and Wang, Xijun and Zhang, Guozhen and Luo, Yi and Jiang, Jun}, year={2019}, month={Oct}, pages={6088–6088} }
 @article{zhao_wang_yang_kuttner_taylor_salemmilani_liu_moskovits_wu_dehestani_et al._2019, title={Correction to “Protecting the Nanoscale Properties of Ag Nanowires with a Solution-Grown SnO2 Monolayer as Corrosion Inhibitor”}, volume={141}, url={https://doi.org/10.1021/jacs.9b11200}, DOI={10.1021/jacs.9b11200}, abstractNote={ADVERTISEMENT RETURN TO ISSUEPREVAddition/CorrectionNEXTORIGINAL ARTICLEThis notice is a correctionCorrection to “Protecting the Nanoscale Properties of Ag Nanowires with a Solution-Grown SnO2 Monolayer as Corrosion Inhibitor”Yang ZhaoYang ZhaoMore by Yang Zhao, Xijun WangXijun WangMore by Xijun Wanghttp://orcid.org/0000-0001-9155-7653, Shize YangShize YangMore by Shize Yanghttp://orcid.org/0000-0002-0421-006X, Elisabeth KuttnerElisabeth KuttnerMore by Elisabeth Kuttner, Aidan A. TaylorAidan A. TaylorMore by Aidan A. Taylor, Reza SalemmilaniReza SalemmilaniMore by Reza Salemmilanihttp://orcid.org/0000-0003-1152-6828, Xin LiuXin LiuMore by Xin Liu, Martin MoskovitsMartin MoskovitsMore by Martin Moskovitshttp://orcid.org/0000-0002-0212-108X, Binghui WuBinghui WuMore by Binghui Wuhttp://orcid.org/0000-0003-4015-9991, Ahmad DehestaniAhmad DehestaniMore by Ahmad Dehestani, Jian-Feng LiJian-Feng LiMore by Jian-Feng Lihttp://orcid.org/0000-0003-1598-6856, Matthew F. ChisholmMatthew F. ChisholmMore by Matthew F. Chisholm, Zhong-Qun TianZhong-Qun TianMore by Zhong-Qun Tianhttp://orcid.org/0000-0002-9775-8189, Feng-Ru Fan*Feng-Ru FanMore by Feng-Ru Fanhttp://orcid.org/0000-0001-6474-471X, Jun Jiang*Jun JiangMore by Jun Jianghttp://orcid.org/0000-0002-6116-5605, and Galen D. Stucky*Galen D. StuckyMore by Galen D. Stuckyhttp://orcid.org/0000-0002-0837-5961Cite this: J. Am. Chem. Soc. 2019, 141, 44, 17950Publication Date (Web):October 25, 2019Publication History Published online25 October 2019Published inissue 6 November 2019https://doi.org/10.1021/jacs.9b11200Copyright © 2019 American Chemical SocietyRIGHTS & PERMISSIONSArticle Views1929Altmetric-Citations2LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InReddit PDF (368 KB) Get e-Alerts Get e-Alerts}, number={44}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Zhao, Yang and Wang, Xijun and Yang, Shize and Kuttner, Elisabeth and Taylor, Aidan A. and Salemmilani, Reza and Liu, Xin and Moskovits, Martin and Wu, Binghui and Dehestani, Ahmad and et al.}, year={2019}, month={Nov}, pages={17950–17950} }
 @article{li_yang_wang_ni_jiang_zhang_2019, title={Immobilizing copper-supported graphene with surface hydrogenation or hydroxylation: A first-principle study}, volume={523}, DOI={10.1016/j.chemphys.2019.04.019}, abstractNote={Applications of graphene requires deposition on a proper solid support. Yet it suffers from the mechanical instability issue owing to appreciable mobility of graphene on the surface. We conducted a first-principle study and found either hydrogenation or hydroxylation of graphene can effectively fix its position on Cu(1 1 1) surface. We computed the variation of binding energy and stacking fault energy. Comparing to the graphene-Cu(1 1 1) stack which shifts easily with low energy barrier, the hydrogenated or hydroxylated graphene on Cu(1 1 1) are mechanically stable due to high energy requirements to induce geometric variations to the optimized stacking configurations. Such immobilization effect is ascribed to the strong couplings between chemically modified graphene and Cu(1 1 1), as suggested by effective charge polarizations at interfaces. It is found that the immobilization effect can help increase the Pt loading on graphene. Our study suggests that hydrogenation or hydroxylation of graphene can be helpful for developing stable graphene-derived materials.}, journal={Chemical Physics}, publisher={Elsevier BV}, author={Li, Leilei and Yang, Li and Wang, Xijun and Ni, Yong and Jiang, Jun and Zhang, Guozhen}, year={2019}, month={Jul}, pages={183–190} }
 @article{wang_jiang_sharman_yang_li_zhang_zhao_luo_jiang_2019, title={Isolating hydrogen from oxygen in photocatalytic water splitting with a carbon-quantum-dot/carbon-nitride hybrid}, volume={7}, url={https://doi.org/10.1039/C9TA00673G}, DOI={10.1039/C9TA00673G}, abstractNote={The practical utilization of solar-driven water splitting is restricted by the difficulty of this type of splitting in producing hydrogen and oxygen products with the same photocatalyst.}, number={11}, journal={Journal of Materials Chemistry A}, publisher={Royal Society of Chemistry (RSC)}, author={Wang, Xijun and Jiang, Xiang and Sharman, Edward and Yang, Li and Li, Xiyu and Zhang, Guozhen and Zhao, Jin and Luo, Yi and Jiang, Jun}, year={2019}, pages={6143–6148} }
 @article{wang_zhang_wang_yang_li_jiang_luo_2019, title={Metal-enhanced hydrogenation of graphene with atomic pattern}, volume={143}, url={https://doi.org/10.1016/j.carbon.2018.11.080}, DOI={10.1016/j.carbon.2018.11.080}, abstractNote={Abstract Graphene hydrogenation is an attractive approach to functionalize graphene. However, the hydrogenating treatment could only be achieved under harsh conditions due to the weak hydrogen affinity of graphene. It has also made the direct writing of electronic circuits on graphene by hydrogenation very difficult. Here we propose a metal-enhanced approach to hydrogenate graphene with atomic pattern that enables to produce hydrogenation pattern on demand. First-principles calculations reveal that certain metals (Cu, Ag, Al) attached to graphene can significantly lower the energy barrier for hydrogen binding process, while the hydrogen binding energy itself is much enhanced. Such metal-promoted hydrogenation is spatially localized, which paves the way to precisely write pre-designed hydrogenation patterns on graphene with well-controlled metallic clusters and tips.}, journal={Carbon}, publisher={Elsevier BV}, author={Wang, Xijun and Zhang, Guozhen and Wang, Zhaowu and Yang, Li and Li, Xiyu and Jiang, Jun and Luo, Yi}, year={2019}, month={Mar}, pages={700–705} }
 @article{haribal_wang_dudek_paulus_turk_gupta_li_2019, title={Modified Ceria for "Low-Temperature" CO2 Utilization: A Chemical Looping Route to Exploit Industrial Waste Heat}, volume={9}, ISSN={["1614-6840"]}, url={http://dx.doi.org/10.1002/aenm.201901963}, DOI={10.1002/aenm.201901963}, abstractNote={Abstract}, number={41}, journal={ADVANCED ENERGY MATERIALS}, publisher={Wiley}, author={Haribal, Vasudev Pralhad and Wang, Xijun and Dudek, Ryan and Paulus, Courtney and Turk, Brian and Gupta, Raghubir and Li, Fanxing}, year={2019}, month={Nov} }
 @article{yang_li_huang_feng_wang_jiang_li_zhao_luo_zhang_et al._2019, title={Physically Close yet Chemically Separate Reduction and Oxidation Sites in Double-Walled Nanotubes for Photocatalytic Hydrogen Generation}, volume={10}, url={https://doi.org/10.1021/acs.jpclett.9b01722}, DOI={10.1021/acs.jpclett.9b01722}, abstractNote={The localization of photoexcitation leads to the proximity of photocatalytic reduction and oxidation sites, causing unfavorable side reactions. To address this issue, we designed a double-walled nanotube model system consisting of carbon nanotube (CNT) outside and carbon-nitride nanotube (CNNT) inside, with physically close yet chemically separate reduction and oxidation sites for safe photocatalytic hydrogen generation. First-principle calculations show that photoexcited charges in the system rapidly separate, leaving electrons at the reductive sites in CNNT and holes at the oxidative sites in CNT, respectively. Then protons generated by hole-assisted water dissociation at the CNT migrate to the CNNT and are reduced, producing H2. The selective permeability of protons through CNT ensures complete separation of hydrogen molecules and oxygen species, and thereby the reduction and oxidation half-reactions. Further, H2 products can be delivered via the double-walled nanotube for safe collection. The seamless integration of photocatalytic hydrogen generation and delivery in one system provides an alternative solution toward practical solar-driven hydrogen utilization.}, number={13}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Yang, Li and Li, Xin and Huang, Yan and Feng, Shuo and Wang, Xijun and Jiang, Xiang and Li, Xiyu and Zhao, Jin and Luo, Yi and Zhang, Guozhen and et al.}, year={2019}, month={Jul}, pages={3739–3743} }
 @article{yang_huang_yang_li_wang_zhang_luo_jiang_2019, title={Protecting Single Atom Catalysts with Graphene/Carbon-Nitride “Chainmail”}, volume={10}, url={https://doi.org/10.1021/acs.jpclett.9b01336}, DOI={10.1021/acs.jpclett.9b01336}, abstractNote={Single-atom catalysts (SACs) possess high chemical activity but suffer from structural vulnerability owing to atom aggregation or attacks from reaction intermediates. In this work, we employed first-principles simulations to propose a design of stable and efficient transition-metal (TM) SAC protected by graphene or carbon-nitride "chainmail". We found that a single TM atom can be strongly anchored between two graphene (GR) or GR-C3N layers, forming stable sandwich structures of GR-TM-GR and C3N-TM-GR. By donating electrons to the nearby atoms of GR/C3N, TMs pass on their high catalytic activities to the chainmail. For instance, the hydrogen evolution reaction catalyzed by the single-atom Cu with C3N chainmail exhibits almost zero free energy barrier (∼0.01 eV), which outperforms commercial Pt catalyst (∼0.09 eV). Importantly, such graphene/carbon-nitride chainmail can prevent SAC TM atoms from aggregating, as well as prevent attacks of reaction intermediates. This suggests an alternative way of managing high stability and activity for SAC systems simultaneously toward practical utilization.}, number={11}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Yang, Tongtong and Huang, Yan and Yang, Li and Li, Xiyu and Wang, Xijun and Zhang, Guozhen and Luo, Yi and Jiang, Jun}, year={2019}, month={Jun}, pages={3129–3133} }
 @article{zhao_wang_yang_kuttner_taylor_salemmilani_liu_moskovits_wu_dehestani_et al._2019, title={Protecting the Nanoscale Properties of Ag Nanowires with a Solution-Grown SnO2 Monolayer as Corrosion Inhibitor}, volume={141}, url={https://doi.org/10.1021/jacs.9b07172}, DOI={10.1021/jacs.9b07172}, abstractNote={The chemical reactivity and/or the diffusion of Ag atoms or ions during thermal processing can cause irreversible structural damage, hindering the application of Ag nanowires (NWs) in transparent conducting films and other applications that make use of the material's nanoscale properties. Here, we describe a simple and effective method for growing monolayer SnO2 on the surface of Ag nanowires under ambient conditions, which protects the Ag nanowires from chemical and structural damage. Our results show that Sn2+ and Ag atoms undergo a redox reaction in the presence of water. First-principle simulations suggest a reasonable mechanism for SnO2 formation, showing that the interfacial polarization of the silver by the SnO2 can significantly reduce the affinity of Ag to O2, thereby greatly reducing the oxidation of the silver. The corresponding values (for example, before coating: 17.2 Ω/sq at 86.4%, after coating: 19.0 Ω/sq at 86.6%) show that the deposition of monolayer SnO2 enables the preservation of high transparency and conductivity of Ag. In sharp contrast to the large-scale degradation of pure Ag-NW films including the significant reduction of its electrical conductivity when subjected to a series of harsh corrosion environments, monolayer SnO2 coated Ag-NW films survive structurally and retain their electrical conductivity. Consequently, the thermal, electrical, and chemical stability properties we report here, and the simplicity of the technology used to achieve them, are among the very best reported for transparent conductor materials to date.}, number={35}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Zhao, Yang and Wang, Xijun and Yang, Shize and Kuttner, Elisabeth and Taylor, Aidan A. and Salemmilani, Reza and Liu, Xin and Moskovits, Martin and Wu, Binghui and Dehestani, Ahmad and et al.}, year={2019}, month={Sep}, pages={13977–13986} }
 @article{zhang_yang_wang_wu_jiang_luo_2018, title={Energy Materials Design for Steering Charge Kinetics}, volume={9}, DOI={10.1002/adma.201801988}, abstractNote={Abstract}, journal={Advanced Materials}, publisher={Wiley}, author={Zhang, Guozhen and Yang, Li and Wang, Xijun and Wu, Ziye and Jiang, Jun and Luo, Yi}, year={2018}, month={Sep}, pages={1801988} }
 @article{wang_zhang_yang_sharman_jiang_2018, title={Material descriptors for photocatalyst/catalyst design}, volume={5}, DOI={10.1002/wcms.1369}, abstractNote={Rational design of high‐performance photocatalysts/catalysts is crucial for sustainable development. To achieve this goal, a comprehensive understanding and precise description of structure–performance relationships of photocatalysts/catalysts are highly desirable. While photocatalysis/catalysis involves complex systems and processes, approximate descriptors have been proposed for sorting out simple pictures of complicated structure–performance relationships concerned. In this review, some important descriptors involved in photocatalyst/catalyst design including work function, dipole moment, d‐band center, and Fermi softness are reviewed first with special attention being paid to their working mechanisms and applications. Then strategies of tuning photocatalytic/catalytic performance on the basis of these descriptors are outlined. Finally, challenges and opportunities for photocatalyst/catalyst design based on descriptor control are discussed.}, journal={Wiley Interdisciplinary Reviews: Computational Molecular Science}, publisher={Wiley}, author={Wang, Xijun and Zhang, Guozhen and Yang, Li and Sharman, Edward and Jiang, Jun}, year={2018}, month={May}, pages={e1369} }
 @article{yang_li_zhang_cui_wang_jiang_zhao_luo_jiang_2017, title={Combining photocatalytic hydrogen generation and capsule storage in graphene based sandwich structures}, volume={8}, DOI={10.1038/ncomms16049}, abstractNote={Abstract}, journal={Nature Communications}, publisher={Springer Nature}, author={Yang, Li and Li, Xiyu and Zhang, Guozhen and Cui, Peng and Wang, Xijun and Jiang, Xiang and Zhao, Jin and Luo, Yi and Jiang, Jun}, year={2017}, month={Jul}, pages={16049} }
 @article{wang_wang_zhang_jiang_2017, title={Insight into Electronic and Structural Reorganizations for Defect-Induced VO2 Metal–Insulator Transition}, volume={8}, DOI={10.1021/acs.jpclett.7b01300}, abstractNote={An oxygen vacancy defect in monoclinic VO2 has been shown to modulate the metal-insulator transition (MIT) at room temperature. However, as the electronic and structural reorganizations occur simultaneously, the origin of MIT is still unclear. Here we performed first-principles calculations to examine electronic variations separately from structural reorganizations during MIT. It was found that the oxygen defect induces electronic reorganization by creating polarized 3d orbitial electrons, while structure reorganization makes the conduction band edge states available for occupation. The conduction band states thus hold polarized charges that delocalize over space, bestowing metallic property on the originally insulated VO2. A linear relationship for the number of polarized electrons and the defect concentration is revealed, which would lead to cost-effective control of VO2 MIT behavior by defect engineering.}, number={13}, journal={The Journal of Physical Chemistry Letters}, publisher={American Chemical Society (ACS)}, author={Wang, Xijun and Wang, Zhaowu and Zhang, Guozhen and Jiang, Jun}, year={2017}, month={Jun}, pages={3129–3132} }
 @article{zhu_wang_jiang_xu_2017, title={“Healing” Effect of Graphene Oxide in Achieving Robust Dilute Ferromagnetism in Oxygen-Deficient Titanium Dioxide}, volume={121}, DOI={10.1021/acs.jpcc.7b07011}, abstractNote={Titanium dioxide (TiO2) is an important wide-band-gap semiconductor with promising application for next-generation spintronics. Unfortunately, the lack of inherent spin ordering enormously hinders the widening scope of TiO2, and the origination of ferromagnetic properties still needs to be comprehensively explored due to the fact that manipulating the magnetic property in semiconductor through defect engineering remains a great challenge. Here we systematically investigate the room-temperature ferromagnetism (RTFM) behavior of defective anatase TiO2–x with the exposed (001) facet grown on reduced graphene oxide (rGO). First-principles simulations were performed to examine two types of intrinsic oxygen defects in TiO2–x: vacancy on surface (VO-Sur) and at subsurface (VO-Sub), among which only the VO-Sub contributes a considerable magnetism. Interestingly, simulations revealed a so-called “healing” effect for the oxygen functional groups in rGO, by removing the VO-Sur defect of TiO2–x, which helps establish...}, number={41}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Zhu, Qing and Wang, Xijun and Jiang, Jun and Xu, An-Wu}, year={2017}, month={Oct}, pages={22806–22814} }
 @article{yang_wang_zhang_chen_zhang_jiang_2016, title={Aggregation-induced intersystem crossing: a novel strategy for efficient molecular phosphorescence}, volume={8}, DOI={10.1039/c6nr03656b}, abstractNote={"Aggregation-caused quenching" (ACQ) and "aggregation-induced emission" (AIE) are two well-known mechanisms for polymer luminescence. Here we proposed an alternative mechanism termed "aggregation-induced intersystem crossing" (AI-ISC). By aggregating certain fluorescent dye molecules, one can improve the energy matches between excited singlet and triplet states so as to promote the intersystem crossing (ISC) rate, and consequently prolong the lifetime of excited electrons by steering them into triplet states. First-principles calculations suggested that the enhanced ISC rate could substantially promote molecular phosphorescence in aggregated systems of originally fluorescent dye molecules, as later validated by experimental measurement. Meanwhile, the emission spectra experience a red shift along with the aggregation, providing a convenient knob to tune the phosphorescence wavelength. The proposed AI-ISC mechanism may open up a new design approach for the emerging luminescent material applications.}, number={40}, journal={Nanoscale}, publisher={Royal Society of Chemistry (RSC)}, author={Yang, Li and Wang, Xijun and Zhang, Guozhen and Chen, Xiaofeng and Zhang, Guoqing and Jiang, Jun}, year={2016}, pages={17422–17426} }
 @article{li_cui_zhong_li_wang_wang_jiang_2016, title={Graphitic carbon nitride supported single-atom catalysts for efficient oxygen evolution reaction}, volume={52}, DOI={10.1039/c6cc07049c}, abstractNote={Single-atom catalysts of TM@CN would lead to a new class of low-cost, durable and efficient OER catalysts.}, number={90}, journal={Chemical Communications}, publisher={Royal Society of Chemistry (RSC)}, author={Li, Xiyu and Cui, Peng and Zhong, Wenhui and Li, Jun and Wang, Xijun and Wang, Zhaowu and Jiang, Jun}, year={2016}, pages={13233–13236} }
 @article{jiang_bai_wang_wang_yang_li_liu_wang_li_jiang_et al._2016, title={Integration of Multiple Plasmonic and Co-Catalyst Nanostructures on TiO2 Nanosheets for Visible-Near-Infrared Photocatalytic Hydrogen Evolution}, volume={12}, DOI={10.1002/smll.201503552}, abstractNote={Utilization of visible and near-infrared light has always been the pursuit of photocatalysis research. In this article, an approach is developed to integrate dual plasmonic nanostructures with TiO2 semiconductor nanosheets for photocatalytic hydrogen production in visible and near-infrared spectral regions. Specifically, the Au nanocubes and nanocages used in this work can harvest visible and near-infrared light, respectively, and generate and inject hot electrons into TiO2 . Meanwhile, Pd nanocubes that can trap the energetic electrons from TiO2 and efficiently participate in the hydrogen evolution reaction are employed as co-catalysts for improved catalytic activity. Enabled by this unique integration design, the hydrogen production rate achieved is dramatically higher than those of its counterpart structures. This work represents a step toward the rational design of semiconductor-metal hybrid structures for broad-spectrum photocatalysis.}, number={12}, journal={Small}, publisher={Wiley}, author={Jiang, Wenya and Bai, Song and Wang, Limin and Wang, Xijun and Yang, Li and Li, Yanrui and Liu, Dong and Wang, Xiaonong and Li, Zhengquan and Jiang, Jun and et al.}, year={2016}, month={Feb}, pages={1640–1648} }
 @article{chen_wang_fan_liao_chen_chu_song_jiang_zou_2016, title={The Dynamic Phase Transition Modulation of Ion-Liquid Gating VO2Thin Film: Formation, Diffusion, and Recovery of Oxygen Vacancies}, volume={26}, DOI={10.1002/adfm.201505399}, abstractNote={Electrolyte gating with ionic liquids (IL) on correlated vanadium dioxide (VO2) nanowires/beams is effective to modulate the metal‐insulator transition (MIT) behavior. While for macrosize VO2 film, the gating treatment shows different phase modulation process and the intrinsic mechanism is still not clear, though the oxygen‐vacancy diffusion channel is always adopted for the explanation. Herein, the dynamic phase modulation of electrolyte gated VO2 films is investigated and the oxygen vacancies formation, diffusion, and recovery at the IL/oxide interface are observed. As a relatively slow electrochemical reaction, the gating effect gradually permeates from surface to the inside of VO2 film, along with an unsynchronized changes of integral electric, optical, and structure properties. First‐principles‐based theoretical calculation reveals that the oxygen vacancies can not only cause the structural deformations in monoclinic VO2, but also account for the MIT transition by inducing polarization charges and thereby adjusting the d‐orbital occupancy. The findings not only clarify the oxygen vacancies statement of electrolyte gated VO2 film, but also can be extended to other ionic liquid/oxide systems for better understanding of the surface electrochemical stability and electronic properties modulation.}, number={20}, journal={Advanced Functional Materials}, publisher={Wiley}, author={Chen, Shi and Wang, Xi and Fan, Lele and Liao, Guangming and Chen, Yuliang and Chu, Wangsheng and Song, Li and Jiang, Jun and Zou, Chongwen}, year={2016}, month={Mar}, pages={3532–3541} }
 @article{du_wang_wang_lin_jiang_xiong_2016, title={Trimetallic TriStar Nanostructures: Tuning Electronic and Surface Structures for Enhanced Electrocatalytic Hydrogen Evolution}, volume={28}, DOI={10.1002/adma.201504785}, abstractNote={PtFeCo alloy nanostructures in a TriStar shape with tunable Fe and Co content are developed for the electrocatalytic hydrogen evolution reaction (HER). With electronic and surface structures well-tailored, the PtFeCo nanostructures exhibit dramatically enhanced performance in HER against commercial Pt/C and other Pt-based nanoparticles.}, number={10}, journal={Advanced Materials}, publisher={Wiley}, author={Du, Nana and Wang, Chengming and Wang, Xijun and Lin, Yue and Jiang, Jun and Xiong, Yujie}, year={2016}, month={Jan}, pages={2077–2084} }
 @article{shen_han_wang_ro_kargar_lin_guo_du_jiang_zhang_et al._2015, title={Atomic Scale Analysis of the Enhanced Electro- and Photo-Catalytic Activity in High-Index Faceted Porous NiO Nanowires}, volume={5}, DOI={10.1038/srep08557}, abstractNote={Abstract}, number={1}, journal={Scientific Reports}, publisher={Springer Nature}, author={Shen, Meng and Han, Ali and Wang, Xijun and Ro, Yun Goo and Kargar, Alireza and Lin, Yue and Guo, Hua and Du, Pingwu and Jiang, Jun and Zhang, Jingyu and et al.}, year={2015}, month={Feb} }
 @article{chen_sun_wang_huang_li_zhang_jiang_zhang_2015, title={Efficient and tunable fluorescence energy transfer via long-lived polymer excitons}, volume={6}, DOI={10.1039/c4py01614a}, abstractNote={A highly fluorescent polymer consisting of repeating pendant dye molecules, difluoroboron dibenzoylmethane (BF2dbm), and an end-capped Rhodamine B (RhB) exhibits efficient energy transfer (EnT) owing to long-lived polymer excitons.}, number={10}, journal={Polymer Chemistry}, publisher={Royal Society of Chemistry (RSC)}, author={Chen, Wei and Sun, Xingxing and Wang, Xijun and Huang, Qishen and Li, Xinyang and Zhang, Qun and Jiang, Jun and Zhang, Guoqing}, year={2015}, pages={1698–1702} }
 @article{bai_zhang_zhang_zhou_wang_wang_huang_jiang_xiong_2014, title={Controllably Interfacing with Metal: A Strategy for Enhancing CO Oxidation on Oxide Catalysts by Surface Polarization}, volume={136}, DOI={10.1021/ja506269y}, abstractNote={Heterogeneous catalysis often involves charge transfer from catalyst surface to adsorbed molecules, whose activity thus depends on the surface charge density of catalysts. Here, we demonstrate a unique solution-phase approach to achieve controllable interfacial lengths in oxide-metal hybrid structures. Resulting from their different work functions, surface polarization is induced by the Ag-CuO interface and acts to tailor the surface charge state of CuO. As a result, the designed hybrid catalysts exhibit enhanced intrinsic activities in catalyzing CO oxidation in terms of apparent activation energy, as compared with their counterparts. Moreover, the CO conversion rate can be enhanced by maximizing the Ag-CuO interfacial length and thus the number of active sites on the CuO. This work provides a new strategy for tuning catalytic performance by controlling interface in hybrid catalysts.}, number={42}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Bai, Yu and Zhang, Wenhua and Zhang, Zhenhua and Zhou, Jie and Wang, Xijun and Wang, Chengming and Huang, Weixin and Jiang, Jun and Xiong, Yujie}, year={2014}, month={Oct}, pages={14650–14653} }
 @article{wang_ge_wang_deng_wang_bai_li_jiang_zhang_luo_et al._2014, title={Designing p-Type Semiconductor-Metal Hybrid Structures for Improved Photocatalysis}, volume={126}, DOI={10.1002/ange.201310635}, abstractNote={Abstract}, number={20}, journal={Angewandte Chemie}, publisher={Wiley}, author={Wang, Lili and Ge, Jing and Wang, Ailun and Deng, Mingsen and Wang, Xijun and Bai, Song and Li, Rui and Jiang, Jun and Zhang, Qun and Luo, Yi and et al.}, year={2014}, month={Apr}, pages={5207–5211} }
 @article{li_hu_deng_wang_wang_hu_jiang_jiang_zhang_xie_et al._2014, title={Integration of an Inorganic Semiconductor with a Metal-Organic Framework: A Platform for Enhanced Gaseous Photocatalytic Reactions}, volume={26}, DOI={10.1002/adma.201400428}, abstractNote={Ultrafast spectroscopy demonstrates that charge transfer can occur between photoexcited inorganic semiconductors and metal-organic frameworks (MOFs), supplying long-lifetime electrons for the reduction of gas molecules adsorbed on the MOF. As a proof of concept, a unique method is developed for synthesizing Cu3 (BTC)2 @TiO2 core-shell structures with macroporous semiconductor shells that allow gas molecules to be captured in the cores.}, number={28}, journal={Advanced Materials}, publisher={Wiley}, author={Li, Rui and Hu, Jiahua and Deng, Mingsen and Wang, Helin and Wang, Xijun and Hu, Yingli and Jiang, Hai-Long and Jiang, Jun and Zhang, Qun and Xie, Yi and et al.}, year={2014}, month={May}, pages={4783–4788} }
 @article{li_hu_deng_wang_wang_hu_jiang_jiang_zhang_xie_et al._2014, title={Metal-Organic Frameworks: Integration of an Inorganic Semiconductor with a Metal-Organic Framework: A Platform for Enhanced Gaseous Photocatalytic Reactions (Adv. Mater. 28/2014)}, volume={26}, DOI={10.1002/adma.201470193}, abstractNote={Efficient charge transfer occurs between a semiconductor and metal-organic frameworks (MOFs) in the hybrid MOF-semiconductor core-shell structures designed and fabricated by Y. Xiong, Q. Zhang, J. Jiang and co-workers, as described on page 4783. This unique architecture supplies long-lifetime electrons for photocatalytic reduction of MOF-captured carbon dioxide into methane fuels with assistance of water.}, number={28}, journal={Advanced Materials}, publisher={Wiley}, author={Li, Rui and Hu, Jiahua and Deng, Mingsen and Wang, Helin and Wang, Xijun and Hu, Yingli and Jiang, Hai-Long and Jiang, Jun and Zhang, Qun and Xie, Yi and et al.}, year={2014}, month={Jul}, pages={4907–4907} }
 @article{sun_wang_li_ge_zhang_jiang_zhang_2014, title={Polymerization-Enhanced Intersystem Crossing: New Strategy to Achieve Long-Lived Excitons}, volume={36}, DOI={10.1002/marc.201400529}, abstractNote={For a singlet-triplet coupled molecular system, the efficiency of forward and reverse intersystem crossing processes can be enhanced by reducing the energy gap between the singlet and triplet excited states (ΔEST ), thus prolonging the exciton lifetimes. This has been proven beneficial for many emerging applications such as molecular luminescence, optoelectronics, and photonics. Here, a strategy is proposed to create small ΔEST by polymerizing fluorescent dye molecules, the efficacy of which is justified by density functional theory calculations and ultrafast spectroscopy. Thus, singlet-triplet exciton communication through polymerization-enhanced intersystem crossing is also proposed.}, number={3}, journal={Macromolecular Rapid Communications}, publisher={Wiley}, author={Sun, Xingxing and Wang, Xijun and Li, Xinyang and Ge, Jing and Zhang, Qun and Jiang, Jun and Zhang, Guoqing}, year={2014}, pages={298–303} }
 @article{bai_wang_hu_xie_jiang_xiong_2014, title={Two-dimensional g-C3N4: an ideal platform for examining facet selectivity of metal co-catalysts in photocatalysis}, volume={50}, DOI={10.1039/c4cc00745j}, abstractNote={Two-dimensional g-C3N4 nanosheets with few-layer thickness, ensuring equivalent charge migrations to various Pd facets, provide an ideal model system for examining the facet selectivity of Pd co-catalysts.}, number={46}, journal={Chem. Commun.}, publisher={Royal Society of Chemistry (RSC)}, author={Bai, Song and Wang, Xijun and Hu, Canyu and Xie, Maolin and Jiang, Jun and Xiong, Yujie}, year={2014}, pages={6094–6097} }
 @article{yuan_wang_mei_zhang_tang_an_he_jiang_liang_2013, title={Labeling Thiols on Proteins, Living Cells and Tissues with Enhanced Emission Induced by FRET}, volume={3}, DOI={10.1038/srep03523}, abstractNote={Using N-(2-Aminoethyl)maleimide-cysteine(StBu) (Mal-Cys) as a medium, protein thiols were converted into N-terminal cysteines. After a biocompatible condensation reaction between the N-terminal cysteine and fluorescent probe 2-cyanobenzothiazole-Gly-Gly-Gly-fluorescein isothiocyanate (CBT-GGG-FITC), a new fluorogenic structure Luciferin-GGG-FITC was obtained. The latter exhibits near one order of magnitude (7 folds) enhanced fluorescence emission compared to the precursor moiety due to fluorescence resonance energy transfer (FRET) effect between the newly formed luciferin structure and the FITC motif. Theoretical investigations revealed the underlying mechanism that satisfactorily explained the experimental results. With this method, enhanced fluorescence imaging of thiols on proteins, outer membranes of living cells, translocation of membrane proteins, and endothelial cell layers of small arteries was successfully achieved.}, number={1}, journal={Scientific Reports}, publisher={Springer Nature}, author={Yuan, Yue and Wang, Xijun and Mei, Bin and Zhang, Dongxin and Tang, Anming and An, Linna and He, Xiaoxiao and Jiang, Jun and Liang, Gaolin}, year={2013} }
 @article{huang_wang_wang_liu_mei_tang_jiang_liang_2013, title={Multifunctional Fluorescent Probe for Sequential Detections of Glutathione and Caspase-3 in Vitro and in Cells}, volume={85}, DOI={10.1021/ac4014012}, abstractNote={Herein, we report a new "On-On" strategy based on the assembly and disassembly of fluorescein isothiocyanate nanoparticles (FITC-NPs) for sequential detections of glutathione (GSH) and caspase-3 (Casp3) with a multifunctional fluorescent probe 1. Theoretical investigations revealed the underlying mechanism that satisfactorily explained experimental results of such consecutive enhancements of fluorescence. Using this probe, we also successfully imaged the Casp3 activity in apoptotic cells.}, number={13}, journal={Analytical Chemistry}, publisher={American Chemical Society (ACS)}, author={Huang, Rui and Wang, Xijun and Wang, Dingli and Liu, Fang and Mei, Bin and Tang, Anming and Jiang, Jun and Liang, Gaolin}, year={2013}, month={Jun}, pages={6203–6207} }