(1) 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.
(2) 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-function correlation can be established from atomistic level based on the understanding of mechanisms and rates.
(3) 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.
2019/01-present: Dalian Institute of Chemical Physics, CAS, Professor
2017/11-2018/12: Westlake University, Assistant Professor
2015/11-2017/10: Stanford University, Postdoctoral Fellow
2013/10-2015/10: Dalian Institute of Chemical Physics, CAS, Postdoctoral Fellow
2009/09-2013/09: Universität Bremen, Ph.D, Computational Materials Science
2007/09-2009/06: Chongqing University, B.S., Materials Science & Engineering
(1) 2026.01-2028.12: The Leading Talents in Liaoning Province
(2) 2025.01-2029.12: National Science Fund for Distinguished Young Scholars
(3) 2024.08-2029.08: Excellent Da-Yu Zhang Scholar
(4) 2023.01-2023.12: Hundred-Talent Program (Chinese Academy of Sciences)
(5) 2022.01-2022.12: Lu Jiaxi Excellent Mentor Award
(6) 2021.04-2024.04: German Research Foundation Mercator Fellow
(7) 2020.01-2020.12: Liaoning BaiQianWan Talents Program
(8) 2020.01-2022.12: The Excellent Young Talents in Liaoning Province
(9) 2019.04-2024.04: Excellent Youth Da-Yu Zhang Scholar
[1] 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*, Electrochemical synthesis of ammonia from nitric oxide using a copper-tin alloy catalyst, Nat. Energy, 2023, 8, 1273-1283.
[2] J. Long, S. Chen, Y. Zhang, C. Guo, X. Fu, D. Deng*, J. Xiao*, Direct electrochemical ammonia synthesis from nitric oxide, Angew. Chem. Int. Ed. 2020, 59, 9711-9718.
[3] H. Li, J. Long, H. Jing, J. Xiao*, Steering from electrochemical denitrification to ammonia synthesis, Nat. Commun., 2023, 14: 112.
[4] A. Li, S. Kong, C. Guo, H. Ooka, K. Adachi, D. Hashizume, Q, Jiang, H. Han, J. Xiao*, R. Nakamura*, Enhancing the stability of cobalt spinel oxide towards sustainable oxygen evolution in acid, Nat. Catal., 2022, 5, 109-118.
[5] H. Zhou, H. Li, L. Wang*, S. Chu, L. Liu, L. Liu, J. Qi, Z. Ren, A. Cai, Y. Hui, Y. Qin, L. Song, X. Qin, J. Shi, J. Hou, Y. Ding, J. Ma, S. Xu, X. Tao, L. Li, Q. Yang, B. Hu, X. Liu*, L. Chen, J. Xiao*, F. Xiao*, Cobaltosilicate zeolite beyond platinum catalysts for propane dehydrogenation, Nat. Catal., 2025, 8, 357-367.
[6] P. Guo, D. Luan, H. Li, L. Li, S. Yang, J. Xiao*, Computational insights on structural sensitivity of cobalt in NO electroreduction to ammonia and hydroxylamine, J. Am. Chem. Soc., 2024, 146, 20, 13974–13982.
[7] Y. Ye, B. Bai, Y. Ding, X. Li, F. Jiao*, J. Xiao*, X. Pan, Accelerated Oxide-Zeolite Catalyst Design for Syngas Conversion by Reaction Phase Diagram Analysis and Machine Learning, Angew. Chem. Int. Ed. 2025, 64, e202505589.
[8] C. Yang, X. Fu*, D. Luan, J. Xiao*, Towards Rational Design of Confined Catalysis in Carbon Nanotube by Machine Learning and Grand Canonical Monte Carlo Simulations, Angew. Chem. Int. Ed. 2025, 64, e202421552.
[9] D. Luan and J. Xiao*, Adaptive Electric Fields Embedded Electrochemical Barrier Calculations, J. Phys. Chem. Lett., 2023, 14, 685-693.
[10] H. Lv, X. Dong, R. Li, C. Zeng, X. Zhang, Y. Song, H. Liu, J. Shao, N. Ta, Q. Zhao, Q. Fu, J. Xiao*, G. Wang*, X. Bao, Super-dry reforming of methane using a tandem electro-thermocatalytic system, Nat. Chem., 2025, 17, 695-702.