Multi-scale Simulation of Equilibrium Step Fluctuations on Cu(111) Surfaces.

ABSTRACT: Understanding the nature of active sites is a non-trivial task, especially when the catalyst is sensitively affected by chemical reactions and environmental conditions. The challenge lies on capturing explicitly the dynamics of catalyst evolution during reactions. Despite the complexity of catalyst reconstruction, we can untangle them into several elementary processes, of which surface diffusion is of prime importance. By applying density functional theory-kinetic Monte Carlo (DFT-KMC) simulation employed with cluster expansion (CE), we investigated the microscopic mechanism of surface diffusion of Cu with defects such as steps and kinks. Based on the result, the energetics obtained from CE have shown good agreement with DFT calculations. Various diffusion events during the step fluctuatio

SUBMITTER: Halim HH 

PROVIDER: S-EPMC7931195 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature