Ab initio study of dissociation reaction of ethylene molecules on Ni cluster

24th IUPAP Conference on Computational Physics

物理学;计算机科学

Shimamura, K.^1 ; Oguri, T.^2 ; Shibuta, Y.^2 ; Ohmura, S.^3 ; Shimojo, F.^1 ; Yamaguchi, S.^2

Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan^1

Department of Materials Engineering, University of Tokyo, Tokyo 113-8656, Japan^2

Department of Physics, Kyoto University, Kyoto 606-8502, Japan^3

关键词: Ab initio molecular dynamics simulation;    Ab initio study;    Adsorption energies;    Dissociation reactions;    Ethylene molecules;    Hydrogen atoms;    Hydrogen dissociation;    Microscopic process;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/454/1/012022/pdf
DOI  :  10.1088/1742-6596/454/1/012022

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

The dissociation reaction of ethylene molecules on the Ni cluster surface is investigated by ab initio molecular dynamics simulations. We observe that hydrogen atoms are generated from ethylene molecules at a rate of about 20 ps-1. The activation energy for the dissociation of a hydrogen atom is estimated to be about 0.52 eV, which corresponds to a rate of only about 0.1 ps-1. We find that the adsorption energy of an ethylene molecule on the Ni cluster is more than 1.5 eV, which is three times greater than the activation energy for the hydrogen dissociation. It is, therefore, suggested that the adsorption energy is responsible for the increase of the rate of the dissociation reaction. Based on these results, we discuss the microscopic process of the reaction of ethylene molecules on the Ni cluster in detail.