Genetic algorithm aided density functional theory simulations unravel the kinetic nature of Au(100) in catalytic CO oxidation

论文摘要

Heterogeneous catalysis is of tremendous importance to modern industries.Exposed atoms of heterogeneous catalysts are heavily involved in surface processes such as the adsorption,activation,diffusion and reaction of substrate molecules.Surfaces of metal or metal oxide based catalysts are usually taken as hard templates that only undergo limited relaxation during catalytic reactions,especially in theoretical simulations.In this work,by using genetic algorithm(GA)aided density functional theory(DFT)calculations,we studied the surface processes involved in CO oxidation on the Au(100)surface.The use of GA greatly improves the capacity of DET calculations in locating the potential energy surface(PES)of the surface reactions,and surprisingly,it has been found that the Au(100)surface can undergo drastic reconstruction under the influence of O adsorption and the adapted partially oxidized Au surface exhibits unique activities for subsequent adsorptions and reactions.This work depicts the kinetic nature of the Au(100)surface in its catalyzed reactions and also significantly expands our understanding of how surface atoms act in heterogeneous catalysis.

论文目录

文章来源

类型: 期刊论文

作者: Yi Fang,Xueqing Gong

来源: Chinese Chemical Letters 2019年06期

年度: 2019

分类: 工程科技Ⅰ辑

专业: 化学

单位: Key Laboratory for Advanced Materials, Centre for Computational Chemistry and Research Instiute of Industrial Catalysis,School of Chemistry Molecular Engineering,East China University of Science and Technology

基金: supported by National Key R&D Program of China(No. 2018YFA0208602),National Natural Science Foundation of China(Nos. 21421004,21825301,21573067,91545103),Program of Shanghai Academic Research Leader (No. 17XD1401400)

分类号: O643.1

页码: 1346-1350

总页数: 5

文件大小: 840K

下载量: 10

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