Home Events Computational electrochemistry: from AIMD to AI2MD


09 Aug 2022


3:00 pm - 4:00 pm

Computational electrochemistry: from AIMD to AI2MD


Computational electrochemistry: from AIMD to AI2MD


Prof. Jun Cheng (State Key Laboratory of Physical Chemistry of Solid Surfaces, IKKEM College of Chemistry and Chemical Engineering, Xiamen University, China)


Prof. Kai Huang (GTIIT, Chemistry)

Time and Location

Aug. 09 2022, Tuesday, 3:00pm-4:00pm(China Time), E207 (Education Building, 2nd floor)






It is known that electrode materials undergo dynamic structural changes at in-situ/in-operando conditions. Yet, the majority of computational studies only consider the static structures of electrode materials. When the materials are submerged in liquid solution, dynamic solvation effects are often completely ignored, or treated with dielectric continuum models, often lacking validation. The situations are about to change. Thanks to the latest development of in-situ experimental techniques and state-of-the-art computational methods, dynamics of electrodes and their interfaces have recently drawn more and more attentions in many research areas. In this talk, I will present our recent progress on modeling chemical dynamics in catalysis[1] and electrochemistry[2] using ab initio molecular dynamics (AIMD). When statistical sampling is getting too expensive, we develop efficient protocols of Artificial Intelligence accelerated Ab Initio Molecular Dynamics (AI2MD) for simulating dynamic processes in energy applications.[3-5]


[1] J.-J. Sun, J. Cheng*, Nature Commun. 2019, 10, 5400.

[2] Jia-Bo Le, Qi-Yuan Fan, Jie-Qiong Li, J. Cheng*, Sci. Adv. 2020, 6, eabb1219.

[3] J. Huang, L.Zhang, H.Wang, J.Zhao*, J.Cheng*, W. E*, J. Chem. Phys. 2021,154, 094703.

[4] M. Lin+, X. Liu+, J. Cheng*, Y. Yang* et al., Angew. Chem. Int. Ed. 2021, 60, 12547–12553.

[5] M. Lin, Y. Yang*, J. Cheng*, et al. Chem. Sci. 2022, 13, 7863.


Jun Cheng received his PhD in theoretical chemistry from the Queen’s University Belfast in 2008. He spent five years at University of Cambridge as a postdoc in theory sector in chemistry, and a junior research fellow at Emmanuel College. He is currently a Professor at College of Chemistry and Chemical Engineering, Xiamen University. His research interests are computational electrochemistry and theoretical catalysis. In particular, his group focuses on developing computational methods combining electronic structure theory, machine learning potential and molecular dynamics to simulate electrochemical interfaces and catalyst dynamics. He has published over 120 papers in peer reviewed journals including Nat. Mater., Nat. Catal., Nat. Commun., Sci. Adv., Chem, PRL, JACS, ACIE, etc. He has received the Alexander Kuznetsov Prize for Theoretical Electrochemistry of the International Society of Electrochemistry. He is an Associate Editor of J. Chem. Phys., and serves in editorial boards for Chem. Phys. Rev., J. Phys. Energy, etc.


Prof. Kai Huang


Local Time

  • Timezone: America/New_York
  • Date: 09 Aug 2022
  • Time: 3:00 am - 4:00 am