A first-principles study of C + O reaction on NiCo(1 1 1) surface |
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| Authors: | Hongyan Liu Riguang ZhangFangyuan Ding Ruixia YanBaojun Wang Kechang Xie |
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| Institution: | a Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, China
b College of Chemistry and Chemical Engineering, Shanxi Datong University, Datong 037009, Shanxi Province, China |
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| Abstract: | A density-functional theory method has been conducted to investigate the association of C + O on (1 1 1) facets of ordered NiCo alloy and the results have been compared with those obtained on pure Ni(1 1 1) surface. In reaction of C + O, the favorable reaction path is that C adsorbed on HCP-1 site moves to the nearest Ni-Co bridge site, and associates with O migrating from FCC-1 site to result in CO adsorbed on the bridge site of Ni-Co. However, the reaction barrier is higher by 0.35 eV than that on pure Ni(1 1 1), which indicates that the incorporation of Co into the Ni crystal is not in favor of the reaction of carbon delimination. |
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| Keywords: | C + O reaction Alloy surface Reaction barrier |
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