A DFT theoretical study of CH4 dissociation on gold-alloyed Ni(111) surface

doi:10.1016/S1003-9953(10)60252-6

能源化学(英文) ›› 2011, Vol. 20 ›› Issue (6): 611-617.DOI: 10.1016/S1003-9953(10)60252-6

A DFT theoretical study of CH₄ dissociation on gold-alloyed Ni(111) surface

Hongyan Liu^1,2, Ruixia Yan¹, Riguang Zhang¹, Baojun Wang¹*, Kechang Xie¹

1. Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi,
China; 2. College of Chemistry and Chemical Engineering, Shanxi Datong University, Datong 037009, Shanxi, China

收稿日期:2011-06-22 修回日期:2011-07-30 出版日期:2011-11-20 发布日期:2011-11-18
通讯作者: Baojun Wang

A DFT theoretical study of CH₄ dissociation on gold-alloyed Ni(111) surface

Hongyan Liu^1,2, Ruixia Yan¹, Riguang Zhang¹, Baojun Wang¹*, Kechang Xie¹

1. Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, Shanxi,
China; 2. College of Chemistry and Chemical Engineering, Shanxi Datong University, Datong 037009, Shanxi, China

Received:2011-06-22 Revised:2011-07-30 Online:2011-11-20 Published:2011-11-18
Contact: 宝俊王

摘要/Abstract

摘要： A density-functional theory (DFT) method has been conducted to systematically investigate the adsorption of CH_x (x = 0~4) as well as the dissociation of CH_x (x = 1~4) on (111) facets of gold-alloyed Ni surface. The results have been compared with those obtained on pure Ni(111) surface. It shows that the adsorption energies of CH_x(x = 1~3) are lower, and the reaction barriers of CH₄ dissociation are higher in the first and the fourth steps on gold-alloyed Ni(111) compared with those on pure Ni(111). In particular, the rate-determining step for CH₄ dissociation is considered as the first step of dehydrogenation on gold-alloyed Ni(111), while it is the fourth step of dehydrogenation on pure Ni(111). Furthermore, the activation barrier in rate-determining step is higher by 0.41 eV on gold-alloyed Ni(111) than that on pure Ni(111). From above results, it can be concluded that carbon is not easy to form on gold-alloyed Ni(111) compared with that on pure Ni(111).

关键词: adsorption, CH4 dissociation, reaction barrier, d-band center

Abstract: A density-functional theory (DFT) method has been conducted to systematically investigate the adsorption of CH_x (x = 0~4) as well as the dissociation of CH_x (x = 1~4) on (111) facets of gold-alloyed Ni surface. The results have been compared with those obtained on pure Ni(111) surface. It shows that the adsorption energies of CH_x(x = 1~3) are lower, and the reaction barriers of CH₄ dissociation are higher in the first and the fourth steps on gold-alloyed Ni(111) compared with those on pure Ni(111). In particular, the rate-determining step for CH₄ dissociation is considered as the first step of dehydrogenation on gold-alloyed Ni(111), while it is the fourth step of dehydrogenation on pure Ni(111). Furthermore, the activation barrier in rate-determining step is higher by 0.41 eV on gold-alloyed Ni(111) than that on pure Ni(111). From above results, it can be concluded that carbon is not easy to form on gold-alloyed Ni(111) compared with that on pure Ni(111).

Key words: adsorption, CH4 dissociation, reaction barrier, d-band center

Hongyan Liu, Ruixia Yan, Riguang Zhang, Baojun Wang*, Kechang Xie. A DFT theoretical study of CH₄ dissociation on gold-alloyed Ni(111) surface[J]. 能源化学(英文), 2011, 20(6): 611-617.

Hongyan Liu, Ruixia Yan, Riguang Zhang, Baojun Wang*, Kechang Xie. A DFT theoretical study of CH₄ dissociation on gold-alloyed Ni(111) surface[J]. Journal of Energy Chemistry, 2011, 20(6): 611-617.

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A DFT theoretical study of CH₄ dissociation on gold-alloyed Ni(111) surface

A DFT theoretical study of CH₄ dissociation on gold-alloyed Ni(111) surface

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