期刊
JACS AU
卷 2, 期 2, 页码 443-452出版社
AMER CHEMICAL SOC
DOI: 10.1021/jacsau.1c00483
关键词
high-temperature effects; minimum energy path; mean square displacement; local chemical environment; diffusivity; coverage
资金
- NSFC [21825302]
- USTC-SCC, SCCAS, Tianjin
- Shanghai Supercomputer Centers
Chemical reactions on metal surfaces play important roles in various processes. This study identifies several high-temperature effects on surface reactions through molecular dynamics simulations.
Chemical reactions on metal surfaces are important in various processes such as heterogeneous catalysis and nanostructure growth. At moderate or lower temperatures, these reactions generally follow the minimum energy path, and temperature effects can be reasonably described by a harmonic oscillator model. At a high temperature approaching the melting point of the substrate, general behaviors of surface reactions remain elusive. In this study, by taking hydrocarbon species adsorbed on Cu(111) as a model system and performing extensive molecular dynamics simulations powered by machine learning potentials, we identify several important high-temperature effects, including local chemical environment, surface atom mobility, and substrate thermal expansion. They affect different aspects of a high-temperature surface reaction in different ways. These results deepen our understanding of high-temperature reactions.
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