@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={The structural and compositional flexibility of perovskite oxides and their complex yet tunable redox properties offer unique optimization opportunities for thermochemical energy storage (TCES). To improve the relatively inefficient and empirical-based approaches, a high-throughput combinatorial approach for accelerated development and optimization of perovskite oxides for TCES is reported here. Specifically, thermodynamic-based screening criteria are applied to the high-throughput density functional theory (DFT) simulation results of over 2000 A/B-site doped SrFeO3−δ. 61 promising TCES candidates are selected based on the DFT prediction. Of these, 45 materials with pure perovskite phases are thoroughly evaluated. The experimental results support the effectiveness of the high-throughput approach in determining both the oxygen capacity and the oxidation enthalpy of the perovskite oxides. Many of the screened materials exhibit promising performance under practical operating conditions: Sr0.875Ba0.125FeO3−δ exhibits a chemical energy storage density of 85 kJ kgABO3−1 under an isobaric condition (with air) between 400 and 800 °C whereas Sr0.125Ca0.875Fe0.25Mn0.75O3−δ demonstrates an energy density of 157 kJ kgABO3−1 between 400 °C/0.2 atm O2 and 1100 °C/0.01 atm O2. An improved set of optimization criteria is also developed, based on a combination of DFT and experimental results, to improve the effectiveness for accelerated development of redox-active perovskite oxides.}, 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{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}, 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={• The Gerischer-Mauerer mechanism is favored under the typical reaction condition for the electro-oxidation of ammonia. • NH 2 + NH 2 coupling to form N 2 H 4 is the main path for N-N bond formation. • The dehydrogenation of NH 3 to NH 2 is the rate-limiting step in the whole process. • Side reactions are observed with explicit solvent molecules present during simulation. 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 N 2 formation during AOR is initiated by the dehydrogenation of NH 3 to NH 2 , and subsequent NH 2 + NH 2 coupling to form N 2 H 4 , followed by stepwise dehydrogenation of N 2 H 4 to N 2 . The Gerischer-Mauerer mechanism was found to be favored in the process. The dehydrogenation of NH 3 to NH 2 was determined to be the rate-limiting step, and NH 2 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}, publisher={Elsevier BV}, author={Yang, Kunran and Liu, Jian and Yang, Bo}, year={2022}, month={Jan}, pages={626–633} }
 @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{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}, url={https://doi.org/10.1038/s41467-021-25984-8}, DOI={10.1038/s41467-021-25984-8}, abstractNote={Abstract Metal/oxide interface is of fundamental significance to heterogeneous catalysis because the seemingly “inert” oxide support can modulate the morphology, atomic and electronic structures of the metal catalyst through the interface. The interfacial effects are well studied over a bulk oxide support but remain elusive for nanometer-sized systems like clusters, arising from the challenges associated with chemical synthesis and structural elucidation of such hybrid clusters. We hereby demonstrate the essential catalytic roles of a nanometer metal/oxide interface constructed by a hybrid Pd/Bi 2 O 3 cluster ensemble, which is fabricated by a facile stepwise photochemical method. The Pd/Bi 2 O 3 cluster, of which the hybrid structure is elucidated by combined electron microscopy and microanalysis, features a small Pd-Pd coordination number and more importantly a Pd-Bi spatial correlation ascribed to the heterografting between Pd and Bi terminated Bi 2 O 3 clusters. The intra-cluster electron transfer towards Pd across the as-formed nanometer metal/oxide interface significantly weakens the ethylene adsorption without compromising the hydrogen activation. As a result, a 91% selectivity of ethylene and 90% conversion of acetylene can be achieved in a front-end hydrogenation process with a temperature as low as 44 °C.}, 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={Dec} }
 @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={Abstract 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://stacks.iop.org/0957-4484/27/i=11/a=115603}, number={11}, journal={Nanotechnology}, author={Xiong, Linfeng and Yang, Kunran and Zhang, Hui and Liao, Xiaojuan and Huang, Kun}, year={2016}, pages={115603} }