Geng Sun

Geng Sun, Associate Professor

Email: sungengemail@cqu.edu.cn,

2022-now, Chongqing University, Associate Professor

2016-2021, University of California, Los Angeles (UCLA), post-doc researcher (advisor Prof. Philippe Sautet)

2011-2016, Peking university, Ph.D. in physical chemistry (advisor Prof. Hong Jiang)

2007-2011, Peking university. B.S. in chemistry

Professor Geng Sun's research interests are the theoretical studies of catalysis on nanoclusters and metal oxides. He has been developing machine learning force fields, advanced molecular dynamic simulations and global optimization algorithms for identifying the catalytic active sites under operando conditions. His work brought critical insights to dynamic catalysis.

Selected Publications:

1. Geng Sun, Philippe Sautet, Active Site Fluxional Restructuring as a New Paradigm in Triggering Reaction Activity for Nanocluster Catalysis, Acc. Chem. Res. 2021, 54, 3841-3849

2.  Fang Liu#, Geng Sun#, Hao Bin Wu, Gen Chen, Duo Xu, Runwei Mo, Li Shen, Xianyang Li, Shengxiang Ma, Ran Tao, Xinru Li, Xinyi Tan, Bin Xu, Ge Wang, Bruce S. Dunn, Philippe Sautet & Yunfeng Lu, Dual redox mediators accelerate the electrochemical kinetics of lithium-sulfur batteries, Nat. Commun. 2020, 11, 5215

3. Bing Zhang#, Geng Sun#, Shipeng Ding#, Hiroyuki Asakura, Jia Zhang, Philippe Sautet, Ning Yan, Atomically Dispersed Pt1–Polyoxometalate Catalysts: How Does Metal–Support Interaction Affect Stability and Hydrogenation Activity? J. Am. Chem. Soc. 2019, 141, 20, 8185–8197

4. Geng Sun, Philippe Sautet, Metastable Structures in Cluster Catalysis from First-Principles: Structural Ensemble in Reaction Conditions and Metastability Triggered Reactivity, J. Am. Chem. Soc. 2018, 140, 8, 2812–2820

5. Geng Sun, Jack T. Fuller III, Anastassia N. Alexandrova, Philippe Sautet, Global Activity Search Uncovers Reaction Induced Concomitant Catalyst Restructuring for Alkane Dissociation on Model Pt Catalysts, ACS Catal. 2021, 11, 1877-1885

6. Geng Sun, Anastassia N Alexandrova, Philippe Sautet, Structural Rearrangements of Subnanometer Cu Oxide Clusters Govern Catalytic Oxidation, ACS Catal. 2020, 10, 9, 5309–5317

7. Geng Sun, Philippe Sautet, Toward Fast and Reliable Potential Energy Surfaces for Metallic Pt Clusters by Hierarchical Delta Neural Networks, J. Chem. Theory Comput. 2019, 15, 10, 5614–5627

8. Geng Sun, Anastassia N Alexandrova, Philippe Sautet, Pt8 cluster on alumina under a pressure of hydrogen: Support-dependent reconstruction from first-principles global optimization, J Chem. Phys. 2019, 151, 194703

9. Geng Sun, Hong Jiang, Ab initio molecular dynamics with enhanced sampling for surface reaction kinetics at finite temperatures: CH2=CH + H on Ni(111) as a case study, J. Chem. Phys., 2015, 143, 23, 234706