期刊
CATALYSTS
卷 12, 期 1, 页码 -出版社
MDPI
DOI: 10.3390/catal12010052
关键词
interfaces; nanochemistry; heterogeneous catalysis; theoretical chemistry; materials modelling
This review focuses on the dynamics of nanostructured metallic heterogeneous catalysts and the evolution of interfaces during reactions. It offers readers a birds-eye view of state-of-the-art simulation methods for capturing dynamic phenomena at nanostructured interfaces.
The focus of this short review is directed towards investigations of the dynamics of nanostructured metallic heterogeneous catalysts and the evolution of interfaces during reaction-namely, the metal-gas, metal-liquid, and metal-support interfaces. Indeed, it is of considerable interest to know how a metal catalyst surface responds to gas or liquid adsorption under reaction conditions, and how its structure and catalytic properties evolve as a function of its interaction with the support. This short review aims to offer the reader a birds-eye view of state-of-the-art methods that enable more realistic simulation of dynamical phenomena at nanostructured interfaces by exploiting resource-efficient methods and/or the development of computational hardware and software.
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