Elucidation of Cu-Zn Surface Alloying on Cu(997) by Machine-Learning Molecular Dynamics.

ABSTRACT: The Cu-Zn surface alloy has been extensively involved in the investigation of the true active site of Cu/ZnO/Al₂O₃, the industrial catalyst for methanol synthesis which remains under controversy. The challenge lies in capturing the interplay between the surface and reaction under operating conditions, which can be overcome given that the explicit dynamics of the system is known. To provide a better understanding of the dynamic of Cu-Zn surface at the atomic level, the structure and the formation process of the Cu-Zn surface alloy on Cu(997) were investigated by machine-learning molecular dynamics (MD). Gaussian process regression aided with on-the-fly learning was employed to build the force field used in the MD. The simulation reveals atomistic details of the alloyin

SUBMITTER: Halim HH 

PROVIDER: S-EPMC9955186 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature