[C1311-1pm] International Symposium on Molecular Science - Physical Chemistry / Theoretical Chemistry, Chemoinformatics, Computational Chemistry - Cosponsored by Japan Society for Molecular Science -

[C1311-1pm-04] Exploring the Migration and Clustering of Catalytic Relevant Defect Sites via First-Principles-Based kMC Simulations

Keynote Lecture

^○Cheng-chau Chiu¹, Po-Yuan Wang¹, Bo-An Chen², Yu-Chi Lee² (1. National Sun Yat-sen University, 2. Institute of Atomic and Molecular Sciences, Academia Sinica)

[Lang.] English

Keywords:kinetic Monte Carlo, kinetics, MoS2, vacancy , diffusion