Citation: Fang Yi, Gong Xueqing. Genetic algorithm aided density functional theory simulations unravel the kinetic nature of Au(100) in catalytic CO oxidation[J]. Chinese Chemical Letters, ;2019, 30(6): 1346-1350. doi: 10.1016/j.cclet.2018.12.025 shu

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

Fang Yi ,
Gong Xueqing ^*,

Key Laboratory for Advanced Materials, Centre for Computational Chemistry and Research Institute of Industrial Catalysis, School of Chemistry & Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China

xgong@ecust.edu.cn

Received Date: 16 November 2018
Revised Date: 19 December 2018
Accepted Date: 24 December 2018
Available Online: 25 June 2018

Figures(4)

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 DFT 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.
- Gold catalysts,
- Genetic algorithm,
- Density functional theory,
- Potential energy surface,
- Surface reconstruction
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