A DFT theoretical study of CH_4 dissociation on gold-alloyed Ni(111)surface |
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| Authors: | Hongyan Liu Ruixia Yan Riguang Zhang Baojun Wang Kechang Xie .Key Laboratory of Coal Science Technology of Ministry of Education Shanxi Province Taiyuan University of Technology Taiyuan Shanxi China .College of Chemistry Chemical Engineering Shanxi Datong University Datong |
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| Affiliation: | Hongyan Liu1,2,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 |
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| Abstract: | ![]()
A density-functional theory (DFT) method has been conducted to systematically investigate the adsorption of CHx(x = 0∼4) as well as the dissociation of CHx(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 CHx(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). |
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| Keywords: | adsorption CH4 dissociation reaction barrier d-band center |
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