肖建平 - 中国科学院大连化学物理研究所 -

个人简介

Education and Work Experiences 2019.1-Present: Professor in Theoretical Catalysis (511),State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics,Chinese Academy of Sciences 2017.11-2018.12: Assistant Professor in Theoretical Chemistry School of Science, Westlake Institute for Advanced Study, Westlake University, 2015.11-2017.10: Postdoctoral Fellow with Prof. Jens K. Norskov, Department of Chemical Engineering, Stanford University, SUNCAT Center; 2013.10-2015.10: Postdoctoral Fellow with Prof. Xinhe Bao, State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences 2009.09-2013.09: PhD candidate with Prof. Thomas Frauenheim and Prof. Thomas Heine, Bremen Center for Computational Materials Science, Universität Bremen 2003.09-2009.06: Bachelor & Master in CMSE, Chongqing University, P.R. China. Honors and Awards 2021.04-2024.04: German Research Foundation Mercator Fellow 2020.01-2020.12: Liaoning BaiQianWan Talents Program 2020.01-2022.12: The Excellent Young Talents in Liaoning Province (Liaoning Province) 2019.04-2024.04: Excellent Youth Da-Yu Zhang Scholar, 2013.10-2014.10: Excellent Postdoctoral Fellow, 2013.10-2015.10: Outstanding Postdoctoral Award, 2009.10-2013.09: China Scholarship Council.

研究领域

A chemical reaction on solid surfaces is complicated with many possible reaction pathways. We aim to establish the correlation of adsorption free energies of various intermediates in all elementary processes and find out the most favorable reaction pathways. An ab initio microkinetic modelling can help us to determine the limiting steps and mechanism over a set of reactivity ranges. Then, an unconventional structure-functioncorrelation can be established from atomistic level based on the understanding of mechanisms and rates. An electrochemical reaction is significantly affected by the chemical potential of electron and proton. We aim to develop accurate and practical methods to deal with the potential-dependent kinetics in electro-catalysis.

近期论文

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Computational understanding for electrocatalytic synthesis of glycine, L. Li, J. Long*, X. Fu, D. Luan, P. Guo, H. Jing, H. Li, J. Xiao*, ACS Catal. 2024, accepted. Materializing Efficient Electrooxidation of Glycerol into Formate in Coupled System Paired with Nitrate Reduction, C. Li,† H. Li,† B. Zhang,† H. Li*, Y. Wang, X. Wang, P. Das, Y. Li, X. Wu, Y. Li, Y. Cui, J. Xiao, Z. Wu*, Angew. Chem. Int. Ed., 2024, accepted Electrochemical Reaction Kinetics at Interfacial Constant Potential, H. Li, D. Luan*, J. Long, P. Guo, J. Xiao*, ACS Catal., 2024, 14, 12814-12823. DOI: 10.1021/acscatal.4c04034 Turning copper into an efficient and stable CO evolution catalyst beyond noble metals, J. Xue†, X. Dong†, C. Liu, J. Li, Y. Dai, W. Xue, L. Luo, Y. Ji, X. Zhang, X. Li, Q. Jiang, T. Zheng, J. Xiao*, C. Xia*, Nat. Commun., 2024, 15: 5998. DOI: 10.1038/s41467-024-50436-4 Selective Electrosynthesis of Ethanol via Asymmetric C–C Coupling in Tandem CO2 reduction, P. Luan†, X. Dong†, L. Liu†, J. Xiao, P. Zhang, J. Zhang, H. Chi, Q. Wang, C. Ding, R. Li and C. Li*, ACS Catal., 2024, 14, 8776–8785. DOI: 10.1021/acscatal.4c01579 Computational insights on structural sensitivity of cobalt in NO electroreduction to ammonia and hydroxylamine, P. Guo, D. Luan, H. Li, L. Li, S. Yang, J. Xiao*, J. Am. Chem. Soc., 2024, 146, 20, 13974–13982. DOI: 10.1021/jacs.4c01986 Towards rational design in electrochemical denitrification by analyzing pH–dependence, H. Li, D. Luan, J. Long, X. Fu, and J. Xiao*, Natl. Sci. Rev., 2024, 11: nwae147. DOI: 10.1093/nsr/nwae147 Fundamental insights on the electrochemical nitrogen oxidation over metal oxides, J. Long, D. Luan, X. Fu, H. Li, H. Jing, J. Xiao*, ACS Catal., 2024, 4423-4431. DOI: 10.1021/acscatal.3c05307 Acid Stable Manganese Oxides for Proton Exchange Membrane Water Electrolysis. S. Kong†, A. Li†*, J. Long†, K. Adachi, D. Hashizume, Q. Jiang, K. Fushimi, H. Ooka, J. Xiao* and R. Nakamura*, Nat. Catal., 2024, 7, 252-261. DOI: 10.1038/s41929-023-01091-3 Breaking the Ru-O-Ru symmetry of RuO2 catalyst for sustainable acidic water oxidation. Y. Wang†, X. Lei†, B. Zhang, B. Bai, P. Das, T. Azam, J. Xiao* and Z. Wu*, Angew. Chem. Int. Ed., 2024, 63, e202316903. DOI: 10.1002/anie.202316903 Local electron environment regulation of spinel CoMn2O4 induced effective reactant adsorption and transformation of lattice oxygen for toluene oxidation. C. Li†, C. Yang†, Y. Ren, H. Sun, H. Wang, J. Xiao* and Z. Qu*, Environ. Sci. Technol., 2023, 57, 51, 21888-21897. DOI: 10.1021/acs.est.3c06782 Electrochemical synthesis of ammonia from nitric oxide using a copper-tin alloy catalyst. J. Shao†, H. Jing†, P. Wei, X. Fu, L. Pang, Y. Song, K. Ye, M. Li, L. Jiang, J. Ma, R. Li, R. Si, Z. Peng, G. Wang*, J. Xiao*, Nat. Energy, 2023, 8, 1273-1283. DOI: 10.1038/s41560-023-01386-6 Improved Electrocatalytic Activity and Stability by Single Iridium Atoms on Iron-based Layered Double Hydroxides for Oxygen Evolution. J. Cao†, T. Mou†, B. Mei, P. Yao, C. Han, X. Gong, P. Song, Z. Jiang, T. Frauenheim*, J. Xiao*, W. Xu*, Angew. Chem. Int. Ed., 2023, 62, e202310973. DOI: 10.1002/anie.202310973 Methyl radical chemistry in non – oxidative methane activation over metal single sites. X. Huang†, D. Eggart†, G. Qin†, B. B. Sarma, A. Gaur, J. Yang. Y. Pan, M. Li, J. Hao, H. Yu, A. Zimina, X. Guo, J. Xiao, J. D. Grunwaldt*, X. Pan*, X. Bao*. Nat. Commun., 2023, 14: 5716. DOI: 10.1038/s41467-023-41192-y CO2 fixation with aryl bromide towards carboxylic acid enabled by bifunctional CuAg electrocatalyst. Y. Cao†, D. Li†, C. Ding, S. Ye, X. Zhang, H. Chi, L. Liu, Y. Liu*, J. Xiao*, C. Li*. ACS Catal., 2023, 13, 11902–11909. DOI: 10.1021/acscatal.3c02791 Computational Insights on Electrocatalytic Synthesis of Methylamine from Nitrate and Carbon Dioxide. H. Jing, J. Long, H. Li, X. Fu, J. Xiao*. ACS Catal., 2023, 13, 9925-9935. DOI: 10.1021/acscatal.3c01592 Activity trend and selectivity of electrochemical ammonia synthesis in reverse artificial nitrogen cycle. L. Li and J. Xiao*. ChemSusChem, 2023, 16, e202300593. DOI: 10.1002/cssc.202300593 Oxygen-saturated strong metal-support interactions triggered by water on titania supported catalysts. H. Wang†, X. Dong†, Y. Hui, Y. Niu, B. Zhang, L. Liu, J. Cao, M. Yabushita, Y. Nakagawa, K. Tomishige, Y. Qin, L. Song, J. Xiao*, L. Wang*, F. Xiao. Adv. Funct. Mater., 2023, 2304303. DOI: 10.1002/adfm.202304303 Enhanced Catalytic Performance of La–doping CoMn2O4 Catalyst by Regulating Oxygen Species Activity for VOCs Oxidation. Y. Ren, X. Lei, H. Wang, J. Xiao, Z. Qu*, ACS Catal., 2023, 13, 8293-8306. DOI: 10.1021/acscatal.3c01036 Manipulating local coordination of isolated copper catalyst enables efficient CO2–to–CH4 conversion. Y. Dai†, H. Li†, C. Wang, W. Xue, M. Zhang, D. Zhao, J. Xue, J. Li, L. Luo, C. Liu, X. Li, P. Cui, Q. Jiang, T. Zheng, J. Xiao*, C. Xia*, J. Zeng*, Nat. Commun., 2023, 14: 3382. DOI: 10.1038/s41467-023-39048-6 Disentangling the activity–selectivity trade–off in catalytic conversion of syngas to light olefins.F. Jiao†, B. Bai†, G. Li†, X. Pan*, Y. Ye, S. Qu, C. Xu, J. Xiao, Z. Jia, W. Liu, T. Peng, Y. Ding, C. Liu, J. Li, X. Bao*, Science, 2023, 380, 727–730. DOI: 10.1126/science.adg2491 Tuning the crystal phase to form MnGaOx-spinel for highly efficient syngas to light olefins.B. Bai†, C. Guo†, F. Jiao*, J. Xiao*, Y. Ding, S. Qu, Y. Pan, X. Pan*, X. Bao, Angew. Chem. Int. Ed., 2023, 62, e202217701. DOI: 10.1002/anie.202217701 Computational insights on alloying and confinement effects on promoted activity and selectivity of C2 oxygenate over Rh-based catalysts. G. Qin, C. Guo, X. Fu, J. Long, H. Jing, H. Li, J. Xiao*, J. Phys. Chem. C, 2023, 127, 15, 7239-7247. DOI: 10.1021/acs.jpcc.3c01228 Unraveling oxygen vacancy site mechanism of Rh-doped RuO2 catalyst for long-lasting acidic water oxidation. Y. Wang†, R. Yang†, Y. Ding, B. Zhang, H. Li, B. Bai, M. Li, Y. Cui, J. Xiao*, Z. Wu*, Nat. Commun., 2023, 14, 1412. DOI: 10.1038/s41467-023-37008-8 Accelerating electrochemical CO2 reduction to multi–carbon products via asymmetric intermediates binding at confined nanointerfaces. J. Zhang†, C. Guo†, S. Fang, X. Zhao, L. Li, H. Jiang, Z. Liu, Z. Fan, W. Xu, J. Xiao*, M. Zhong*, Nat. Commun., 2023, 14: 1298. DOI:10.1038/s41467-023-36926-x Computational insights on potential dependence of electrocatalytic synthesis of ammonia from nitrate. H. Jing, J. Long, H. Li, X. Fu, J. Xiao*, Chin. J. Catal., 2023, 48, 205-213. DOI: 10.1016/S1872‐2067(23)64413‐4 Adaptive Electric Fields Embedded Electrochemical Barrier Calculations.D. Luan and J. Xiao*, J. Phys. Chem. Lett., 2023, 14, 685-693. DOI: 10.1021/acs.jpclett.2c03588 Selective CO2 electrolysis to CO using isolated antimony alloyed copper. J. Li†, H. Zeng†, X. Dong†, Y. Ding, S. Hu, R. Zhang, Y. Dai, P. Cui, Z. Xiao, D. Zhao, L. Zhou, T. Zheng, J. Xiao*, J. Zeng*, C. Xia*, Nat. Commun., 2023, 14: 340. DOI: 10.1038/s41467-023-35960-z Steering from electrochemical denitrification to ammonia synthesis. H. Li, J. Long, H. Jing, J. Xiao*, Nat. Commun., 2023, 14: 112. DOI: 10.1038/s41467-023-35785-w Efficient electrolytic conversion of nitrogen oxyanion and oxides to gaseous ammonia in molten alkali. W. Zhang†, H. Li†, J. Xiao*, X. Zhu*, W. Yang, Chem. Eng. J., 2023, 456, 141060. DOI: 10.1016/j.cej.2022.141060 Blocking the reverse reactions of overall water splitting on Rh/GaN–ZnO photocatalyst modified with Al2O3. Z. Li†, R. Li†, H. Jing, J. Xiao, H. Xie, F. Hong, N. Ta, X. Zhang, J. Zhu, C. Li*, Nat. Catal., 2023, 6, 80-88. DOI: 10.1038/s41929-022-00907-y The progresses in electrochemical reverse artificial nitrogen cycle. J. Long, H. Li, J. Xiao*, Curr. Opin. Electrochem., 2023, 37: 101179. DOI: 10.1016/j.coelec.2022.101179 Rivet of cobalt in siliceous zeolite for catalytic ethane dehydrogenation. L. Liu†, H. Li†, H. Zhou†, S. Chu, L. Liu, Z. Feng, X. Qin, J. Qi, J. Hou, Q. Wu, H. Li, X. Liu*, L. Chen, J. Xiao*, L. Wang*, F. Xiao, Chem, 2023, 9, 1-13. DOI: 10.1016/j.chempr.2022.10.026 Activation of transition metal (Fe, Co and Ni) – oxide nanoclusters by nitrogen defects in carbon nanotube for selective CO2 reduction reaction. Y. Cheng*, J. Chen, C. Yang, H. Wang, B. Johannessen, L. Thomsen, M. Saunders, J. Xiao*, S. Yang, S. P. Jiang*, Energy Environ. Mater., 2023, 6, e12278. DOI: 10.1002/eem2.12278 Fundamental limit of selectivity in photocatalytic denitrification over titania. P. Guo, P. Deak, X. Fu, T. Frauenheim, J. Xiao*, J. Phys. Chem. Lett., 2022, 13, 11051-11058. DOI: 10.1021/acs.jpclett.2c02506 Predictive theoretical model for selective electroreduction of nitrate to ammonia. T. Mou†, Y. Wang†, P. Deak, H. Li, J. Long, X. Fu, B. Zhang, T. Frauenheim, J. Xiao*, J. Phys. Chem. Lett., 2022, 13, 9919-9927. DOI: 10.1021/acs.jpclett.2c02452 Potential dependence of ammonia selectivity of electrochemical nitrate reduction on copper oxide. R. Yang, H. Li, J. Long, H. Jing, X. Fu, J. Xiao*, ACS Sustain. Chem. Eng., 2022, 10, 43, 14343-14350. DOI: 10.1021/acssuschemeng.2c04847 Exceptional catalytic activity of oxygen evolution reaction via two–dimensional graphene multilayer confined metal-organic frameworks. S. Lyu†, C. Guo†, J. Wang, Z. Li, B. Yang, L. Lei, L. Wang, J. Xiao*, T. Zhang*, Y. Hou*, Nat. Commun., 2022, 13, 6171. DOI: 10.1038/s41467-022-33847-z. Atomic insight into the local structure and microenvironment of isolated Co–motif in MFI zeolite framework for propane dehydrogenation.Z. Hu†, G. Qin†, J. Han, W. Zhang, N. Wang, Y. Zheng, Q. Jiang, T. Ji, Z. Yuan, J. Xiao*, Y. Wei*, Z. Liu*, J. Am. Chem. Soc., 2022, 144, 27, 12127-12137. DOI:10.1021/jacs.2c02636 Direct electro-synthesis of valuable C=N compound from NO. X. Zhang†, H. Jing†, S. Chen, B. Liu, L. Yu, J. Xiao*, D. Deng*, Chem Catal., 2022, 2, 1807-1818. DOI:10.1016/j.checat.2022.06.003 Computational Design of Spinel Oxides through Coverage-dependent Screening on the Reaction Phase Diagram. C. Guo*, X. Tian, X. Fu, G. Qin, J. Long, H. Li, H. Jing, Y. Zhou*, J. Xiao, ACS Catal., 2022, 12, 6781-6793. DOI: 10.1021/acscatal.2c00237 Bifunctional Zeolites-Sliver catalyst enabled tandem oxidation of formaldehyde at low temperatures. N. Li†, B. Huang†, X. Dong†, J. Luo, Y. Wang, D. Miao, Y. Pan, F. Jiao*, J. Xiao*, Z. Qu*, Nat. Commun., 2022, 13, 2209. DOI: 10.1038/s41467-022-29936-8 Oxygen activation on Ba-containing perovskite materials. Y. Zhu†, D. Liu†, H. Jing†, F. Zhang, X. Zhang, S. Hu, L. Zhang, J. Wang, L. Zhang, W. Zhang, B. Pang, P. Zhang, F. Fan, J. Xiao, W. Liu, X. Zhu*, W. Yang*, Sci. Adv., 2022, 8 (15), eabn4072. DOI: 10.1126/sciadv.abn4072 Theoretical Understanding of Electrocatalysis beyond Thermodynamic Analysis. H. Li, C. Guo, J. Long, X. Fu, J. Xiao*, Chin. J. Catal., 2022, 43, 2746-2756 (perspective). DOI: 10.1016/S1872-2067(22)64090-7 Enhancing the stability of cobalt spinel oxide towards sustainable oxygen evolution in acid. A. Li† , S. Kong† , C. Guo† , H. Ooka, K. Adachi, D. Hashizume, Q, Jiang, H. Han, J. Xiao*, R. Nakamura*, Nat. Catal., 2022, 5, 109-118. DOI: 10.1038/s41929-021-00732-9 Rational design of CO2 electroreduction cathode via in situ electrochemical phase transition. S. Hu†, H. Li†, X. Dong, Z. Cao, B. Pang, L. Zhang, W. Yu, J. Xiao*, X. Zhu*, W. Yang, J. Energy Chem, 2022, 66, 603–611. DOI: 10.1016/j.jechem.2021.08.069