A first-principles study of C + O reaction on NiCo(1 1 1) surface

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• 作者：Hongyan Liu^a ; ^b ; Riguang Zhang^a ; Fangyuan Ding^a ; Ruixia Yan^a ; Baojun Wang^a ; ^{wangbaojun@tyut.edu.cn"" rel=""nofollow} ; ^{wangbaojuntyut@163.com"" rel=""nofollow} ; Kechang Xie^a
• 关键词：C + O reaction ; Alloy surface ; Reaction barrier
• 刊名：Applied Surface Science
• 出版年：2011
• 出版时间：1 September 2011
• 年：2011
• 卷：257
• 期：22
• 页码：9455-9460
• 全文大小：1307 K

文摘

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.