@article{pu_yang_pan_song_lai_li_xu_chen_cao_2024, title={Extending the solid solution range of sodium ferric pyrophosphate: Off‐stoichiometric Na3Fe2.5(P2O7)2 as a novel cathode for sodium‐ion batteries}, url={https://doi.org/10.1002/cey2.449}, DOI={10.1002/cey2.449}, abstractNote={Abstract}, journal={Carbon Energy}, author={Pu, Xiangjun and Yang, Kunran and Pan, Zibing and Song, Chunhua and Lai, Yangyang and Li, Renjie and Xu, Zheng‐Long and Chen, Zhongxue and Cao, Yuliang}, year={2024}, month={Apr} }
 @article{ruan_yang_beckett_martin_walter_hu_liu_zayan_lessin_faherty_et al._2024, title={Metal-facilitated, sustainable nitroarene hydrogenation under ambient conditions}, volume={432}, ISSN={["1090-2694"]}, DOI={10.1016/j.jcat.2024.115428}, abstractNote={Hydrogenation is a critical reaction in the chemical industry, yielding a range of important compounds such as fine chemicals, pharmachemicals and agrochemicals. However, conventional hydrogenation typically requires pressurized hydrogen, high temperatures and involves noble metal catalysts. We proposed a two-step hydrogenation process, utilizing water as the hydrogen source for the industrially important reduction of nitroarenes to anilines. A metal or reduced metal oxide, which can be obtained from solar thermal or electrochemical reduction, acts as the active site for nitrobenzene adsorption, H2O dissociation and in-situ hydrogen generation. Among the 15 metal and reduced metal oxides investigated, Zn and Sn emerged as highly efficient catalysts for the reduction of a broad range of organic nitro compounds under mild conditions, with H2 utilization efficiency 1–2 orders of magnitude above the state-of-the-art. The presented protocol provides extra dimensions for designing and optimizing conventional hydrogenation process with an alternative pathway. The reactive hydrogen atoms generated in-situ effectively overcome the barriers associated with hydrogen gas dissolution and its subsequent dissociation on the catalyst surface, thereby greatly enhancing the overall effectiveness for the hydrogenation reaction. This research potentially establishes a sustainable, generally applicable alternative to conventional hydrogenation methods, simultaneously presenting a viable solution for renewable energy storage.}, journal={JOURNAL OF CATALYSIS}, author={Ruan, Chongyan and Yang, Kunran and Beckett, Caitlin and Martin, William and Walter, Eric D. and Hu, Wenda and Liu, Junchen and Zayan, Noha and Lessin, Benjamin and Faherty, Jacob Ken and et al.}, year={2024}, month={Apr} }
 @article{zheng_jiang_li_shao_liu_wu_yang_robitoh_ma_zeng_2024, title={Ultra-pure hydrogen from chemical looping preferential oxidation of CO over a Cu–O–Ce based dual function material}, url={https://doi.org/10.1016/j.cej.2024.153517}, DOI={10.1016/j.cej.2024.153517}, journal={Chemical Engineering Journal}, author={Zheng, Hao and Jiang, Xiaofeng and Li, Zhenguo and Shao, Yuankai and Liu, Xiaoxu and Wu, Yazhou and Yang, Kunran and Robitoh, Mokhammad Faridl and Ma, Xinbin and Zeng, Liang}, year={2024}, month={Sep} }
 @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{ruan_akutsu_yang_zayan_dou_liu_bose_brody_lamb_li_2023, title={Hydrogenation of bio-oil-derived oxygenates at ambient conditions via a two-step redox cycle}, volume={4}, ISSN={["2666-3864"]}, url={https://doi.org/10.1016/j.xcrp.2023.101506}, DOI={10.1016/j.xcrp.2023.101506}, abstractNote={A key challenge in upgrading bio-oils to renewable fuels and chemicals resides in developing effective and versatile hydrogenation systems. Herein, a two-step solar thermochemical hydrogenation process that sources hydrogen directly from water and concentrated solar radiation for furfural upgrading is reported. High catalytic performance is achieved at room temperature and atmospheric pressure, with up to two-orders-of-magnitude-higher hydrogen utilization efficiency compared with state-of-the-art catalytic hydrogenation. A metal or reduced metal oxide provides the active sites for furfural adsorption and water dissociation. The in situ-generated reactive hydrogen atoms hydrogenate furfural and biomass-derived oxygenates, eliminating the barriers to hydrogen dissolution and the subsequent dissociation at the catalyst surface. Hydrogenation selectivity can be conveniently mediated by solvents with different polarity and metal/reduced metal oxide catalysts with varying oxophilicity. This work provides an efficient and versatile strategy for bio-oil upgrading and a promising pathway for renewable energy storage.}, number={7}, journal={CELL REPORTS PHYSICAL SCIENCE}, author={Ruan, Chongyan and Akutsu, Ryota and Yang, Kunran and Zayan, Noha M. and Dou, Jian and Liu, Junchen and Bose, Arnab and Brody, Leo and Lamb, H. Henry and Li, Fanxing}, year={2023}, month={Jul} }
 @article{yuan_yang_grazon_wang_vallan_isasa_resende_li_brochon_remita_et al._2023, title={Tuning the Aggregates of Thiophene-based Trimers by Methyl Side-chain Engineering for Photocatalytic Hydrogen Evolution}, volume={12}, ISSN={["1521-3773"]}, DOI={10.1002/anie.202315333}, abstractNote={Abstract}, journal={ANGEWANDTE CHEMIE-INTERNATIONAL EDITION}, author={Yuan, Xiaojiao and Yang, Kunran and Grazon, Chloe and Wang, Cong and Vallan, Lorenzo and Isasa, Jean-David and Resende, Pedro M. and Li, Fanxing and Brochon, Cyril and Remita, Hynd and et al.}, year={2023}, month={Dec} }
 @article{dou_funderburg_yang_liu_chacko_zhang_harvey_haribal_zhou_li_2022, title={CexZr1-xO(2)-Supported CrOx Catalysts for CO2-Assisted Oxidative Dehydrogenation of Propane -Probing the Active Sites and Strategies for Enhanced Stability}, volume={12}, ISSN={["2155-5435"]}, url={https://doi.org/10.1021/acscatal.2c05286}, DOI={10.1021/acscatal.2c05286}, abstractNote={CO2-assisted oxidative dehydrogenation of propane (CO2-ODH) represents an attractive approach for propylene production and CO2 utilization. As a soft oxidant, CO2 can minimize overoxidation of the hydrocarbons to enhance the propylene selectivity while increasing the equilibrium yield. However, a major challenge of CO2-ODH is the rapid deactivation of the catalysts. The current study focuses on designing CexZr1–xO2-mixed oxide-supported CrOx catalysts for CO2-ODH with enhanced product selectivity and catalyst stability. By doping 0–30% Ce in the CexZr1–xO2 mixed oxide support, propane conversion of 53–79% was achieved at 600 °C, with propylene selectivity up to 82%. Compared to the pure ZrO2-supported catalyst (i.e., 5 wt %Cr/ZrO2), 20–30 %Ce doped catalysts (i.e., 5 wt %Cr/Ce0.2Zr0.8O2 and 5 wt %Cr/Ce0.3Zr0.7O2) inhibited the formation of CH4 and ethylene and improved propylene selectivity from 57 to 77–82%. Detailed characterizations of the 5%Cr/Ce0.2Zr0.8O2 catalyst and density functional theory (DFT) calculations indicated that Cr3+ is the active species during the CO2-ODH reaction, and the reaction follows a non-redox dehydrogenation pathway. Coke formation was determined to be the primary reason for catalyst deactivation, and the addition of Ce to the ZrO2 support greatly enhanced the coke resistance, leading to superior stability. Coke removal by oxidizing the catalyst in air is effective in restoring its activity.}, journal={ACS CATALYSIS}, author={Dou, Jian and Funderburg, Joey and Yang, Kunran and Liu, Junchen and Chacko, Dennis and Zhang, Kui and Harvey, Adam P. and Haribal, Vasudev P. and Zhou, S. James. and Li, Fanxing}, year={2022}, month={Dec} }
 @article{yang_liu_yang_2022, title={Electrocatalytic oxidation of ammonia on Pt: Mechanistic insights into the formation of N2 in alkaline media}, volume={405}, url={https://doi.org/10.1016/j.jcat.2021.10.029}, DOI={10.1016/j.jcat.2021.10.029}, abstractNote={Electrochemical ammonia oxidation reaction (AOR) is one of the most effective methods to utilize ammonia. Currently, the favorable coupling process during AOR and most important intermediates are still under debate. Herein we used ab initio molecular dynamics (AIMD) method combined with deliberately designed free-energy calculations to thoroughly study the energetics of elementary steps during AOR. The main pathway of N2 formation during AOR is initiated by the dehydrogenation of NH3 to NH2, and subsequent NH2 + NH2 coupling to form N2H4, followed by stepwise dehydrogenation of N2H4 to N2. The Gerischer-Mauerer mechanism was found to be favored in the process. The dehydrogenation of NH3 to NH2 was determined to be the rate-limiting step, and NH2 is the most important intermediate. Through this work, the overall reaction network and corresponding energetics of AOR is revealed, which may enlighten the understanding of AOR and further accelerate corresponding catalyst innovation.}, journal={Journal of Catalysis}, author={Yang, Kunran and Liu, Jian and Yang, Bo}, year={2022}, month={Jan}, pages={626–633} }
 @article{yang_yang_2022, title={Identifying the reaction network complexity and structure sensitivity of selective catalytic oxidation of ammonia over Ag surfaces}, volume={584}, url={http://dx.doi.org/10.1016/j.apsusc.2022.152584}, DOI={10.1016/j.apsusc.2022.152584}, abstractNote={Ammonia (NH3) emission has detrimental impacts on environment and human health, and the common method to remove NH3 is the selective catalytic oxidation of ammonia (SCO-NH3). Ag catalysts have shown good reactivity and selectivity for N2 in this process, but the mechanisms and detail kinetics are still unclear. Herein we use density functional theory combined with microkinetic analysis to study SCO-NH3 on the two representative Ag surfaces, i.e. Ag(1 1 1) and Ag(2 1 1) surfaces. It is found that either the O-assisted or the OH-assisted pathway is preferred depends on the intermediates that are being dehydrogenated and the reaction temperatures. The favorable coupling processes are NH2 + NH or NH + NH on Ag(1 1 1) and NH + NH or N + N on Ag(2 1 1). Atomic O can occupy the Ag(1 1 1) surface at temperatures lower than 400 K, while both O and OH have obvious coverage at temperatures lower than 600 K on Ag(2 1 1). Oxygen dissociation is the rate-determining step at temperatures higher than 600 K on the two Ag surfaces, and NH + NH coupling is rate-determining at temperatures lower than 450 K on Ag(2 1 1). By comparing the energetics of the conversion routes of NH and N, we find that they may have higher possibility to be oxidized on Ag(2 1 1) than on Ag(1 1 1).}, journal={Applied Surface Science}, publisher={Elsevier BV}, author={Yang, Kunran and Yang, Bo}, year={2022}, month={Jan}, pages={152584} }
 @article{yang_yang_2021, title={Addressing the uncertainty of DFT-determined hydrogenation mechanisms over coinage metal surfaces}, volume={229}, url={https://doi.org/10.1039/C9FD00122K}, DOI={10.1039/C9FD00122K}, abstractNote={Using model reactions and employing a well-trained Bayesian error estimation functional with van der Waals correlation, we estimate the error of DFT calculation results statistically, and therefore predict the reliability of the hydrogenation mechanisms identified.}, journal={Faraday Discussions}, publisher={Royal Society of Chemistry (RSC)}, author={Yang, Kunran and Yang, Bo}, year={2021}, pages={50–61} }
 @article{yang_zaffran_yang_2021, title={Erratum: Fast prediction of oxygen reduction reaction activity on carbon nanotubes with a localized geometric descriptor (Phys. Chem. Chem. Phys. (2020) 22 (890-895) DOI: 10.1039/C9CP04885E)}, volume={23}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-85101716867&partnerID=MN8TOARS}, DOI={10.1039/d1cp90025k}, abstractNote={Correction for ‘Fast prediction of oxygen reduction reaction activity on carbon nanotubes with a localized geometric descriptor’ by Kunran Yang et al., Phys. Chem. Chem. Phys., 2020, 22, 890–895, DOI: 10.1039/C9CP04885E.}, number={7}, journal={Physical Chemistry Chemical Physics}, author={Yang, K. and Zaffran, J. and Yang, B.}, year={2021}, pages={4454} }
 @article{zou_lou_yang_yuan_zhu_zhu_du_lu_liu_huang_et al._2021, title={Grafting nanometer metal/oxide interface towards enhanced low-temperature acetylene semi-hydrogenation}, volume={12}, url={https://doi.org/10.1038/s41467-021-25984-8}, DOI={10.1038/s41467-021-25984-8}, abstractNote={Abstract}, number={1}, journal={Nature Communications}, author={Zou, Shihui and Lou, Baohui and Yang, Kunran and Yuan, Wentao and Zhu, Chongzhi and Zhu, Yihan and Du, Yonghua and Lu, Linfang and Liu, Juanjuan and Huang, Weixin and et al.}, year={2021}, month={Oct} }
 @article{yang_liu_yang_2021, title={Mechanism and Active Species in NH3 Dehydrogenation under an Electrochemical Environment: An Ab Initio Molecular Dynamics Study}, volume={11}, url={https://doi.org/10.1021/acscatal.0c05247}, DOI={10.1021/acscatal.0c05247}, abstractNote={The electrochemical ammonia oxidation reaction (AOR) has attracted considerable attention in the past decades. However, the AOR mechanism on the electrode surface is still ambiguous, and the identi...}, number={7}, journal={ACS Catalysis}, publisher={American Chemical Society (ACS)}, author={Yang, Kunran and Liu, Jian and Yang, Bo}, year={2021}, month={Apr}, pages={4310–4318} }
 @article{yang_zaffran_yang_2020, title={Fast prediction of oxygen reduction reaction activity on carbon nanotubes with a localized geometric descriptor}, volume={22}, url={https://doi.org/10.1039/C9CP04885E}, DOI={10.1039/C9CP04885E}, abstractNote={By using the pyramidalization angle as a localized geometric descriptor for oxygen reduction reaction (ORR) activity of carbon nanotubes (CNTs), we show the ORR activity of these systems can be readily predicted with mere structural optimization of CNTs.}, number={2}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Yang, Kunran and Zaffran, Jeremie and Yang, Bo}, year={2020}, pages={890–895} }
 @article{pan_yang_wang_li_sun_yang_zou_hu_wen_yang_2019, title={BiVO4 nanocrystals with controllable oxygen vacancies induced by Zn-doping coupled with graphene quantum dots for enhanced photoelectrochemical water splitting}, volume={372}, url={https://doi.org/10.1016/j.cej.2019.04.161}, DOI={10.1016/j.cej.2019.04.161}, abstractNote={The weak electron-hole pair separation and transfer of the BiVO4 photoanode restrain its photoelectrochemical performance of water splitting. In this work, we focus on Zn doping to replace Bi-sites within BiVO4 nanocrystals to promote efficient charge separation and transfer. Theoretical and experimental results show that Zn doping induces oxygen vacancies with controllable content. Zn doping and oxygen vacancies not only shift the conduction and valance band positions of BiVO4, resulting a local built-in electric field, but also increase the carrier density, which would be beneficial for charge separation and transfer. In the meantime, water adsorption on Bi-sites is also activated, which would help water splitting. As a result, these contributions synergistically enhance photoelectrochemical performance with the incident photon-to-current conversion efficiency (IPCE) of 34% at 0.6 V vs. RHE, which is much higher than that of pristine BiVO4. Furthermore, by sequentially electrodepositing graphene quantum dots (GQDs) and cobalt phosphate (Co-Pi) nano-film, we have constructed a hybrid Zn-BiVO4/GQDs/Co-Pi structure to broaden the light absorption and to enhance the stability, its IPCE reaches as high as 57% and photocurrent density achieves 3.01 mA cm−2 at 0.6 V vs. RHE, which is 8.6 times of the pristine BiVO4, thus providing an efficient strategy for the structure design of BiVO4 based photoelectrodes.}, journal={Chemical Engineering Journal}, publisher={Elsevier BV}, author={Pan, Qingguang and Yang, Kunran and Wang, Guoliang and Li, Dongdong and Sun, Jing and Yang, Bo and Zou, Zhiqing and Hu, Weibo and Wen, Ke and Yang, Hui}, year={2019}, month={Sep}, pages={399–407} }
 @article{yang_yang_2018, title={Identification of the Active and Selective Sites over a Single Pt Atom-Alloyed Cu Catalyst for the Hydrogenation of 1,3-Butadiene: A Combined DFT and Microkinetic Modeling Study}, volume={122}, url={https://doi.org/10.1021/acs.jpcc.8b01980}, DOI={10.1021/acs.jpcc.8b01980}, abstractNote={Selective hydrogenation of butadiene to butenes is an important industrial process, and a single Pt atom alloyed with a Cu(111) surface shows superior activity and selectivity for this reaction. By utilizing density functional theory calculations combined with microkinetic modeling, herein, we systematically studied the hydrogenation of butadiene over the Pt/Cu(111) single-atom alloy (SAA) catalyst and identified the active sites and probed the product selectivity at different sites under reaction conditions. Although the structure of the SAA is found stable in vacuum, it is likely that aggregation of surface Pt atoms could be induced upon butadiene adsorption, and the aggregated structure shows lower activity than the single Pt site. In addition, we found that the Cu site shows almost identical hydrogenation activity with the Pt site, while considering the concentration of the surface Pt sites, which gives a good explanation on the experimental observations reported previously that the activity of the Pt...}, number={20}, journal={The Journal of Physical Chemistry C}, author={Yang, Kunran and Yang, Bo}, year={2018}, pages={10883–10891} }
 @article{yang_yang_2017, title={Surface restructuring of Cu-based single-atom alloy catalysts under reaction conditions: the essential role of adsorbates}, volume={19}, url={https://doi.org/10.1039/C7CP02152F}, DOI={10.1039/C7CP02152F}, abstractNote={The stabilities and catalytic performances of single-atom alloy (SAA) structures under the reaction conditions of acetylene hydrogenation are thoroughly examined utilizing density functional theory (DFT) calculations.}, number={27}, journal={Physical Chemistry Chemical Physics}, publisher={Royal Society of Chemistry (RSC)}, author={Yang, Kunran and Yang, Bo}, year={2017}, pages={18010–18017} }
 @article{xiong_yang_zhang_liao_huang_2016, title={Soluble organic nanotubes for catalytic systems}, volume={27}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-84959198922&partnerID=MN8TOARS}, DOI={10.1088/0957-4484/27/11/115603}, abstractNote={In this paper, we report a novel method for constructing a soluble organic nanotube supported catalyst system based on single-molecule templating of core–shell bottlebrush copolymers. Various organic or metal catalysts, such as sodium prop-2-yne-1-sulfonate (SPS), 1-(2-(prop-2-yn-1-yloxy)ethyl)-1H-imidazole (PEI) and Pd(OAc)2 were anchored onto the tube walls to functionalize the organic nanotubes via copper-catalyzed azide-alkyne cycloaddition (CuAAC) reaction. Depending on the ‘confined effect’ and the accessible cavity microenvironments of tubular structures, the organic nanotube catalysts showed high catalytic efficiency and site-isolation features. We believe that the soluble organic nanotubes will be very useful for the development of high performance catalyst systems due to their high stability of support, facile functionalization and attractive textural properties.}, number={11}, journal={Nanotechnology}, author={Xiong, L. and Yang, K. and Zhang, H. and Liao, X. and Huang, K.}, year={2016} }