A first-principles study of C plus O reaction on NiCo(111) surface

作者：Liu Hongyan; Zhang Riguang; Ding Fangyuan; Yan Ruixia; Wang Baojun^*; Xie Kechang

来源：Applied Surface Science, 2011, 257(22): 9455-9460.

DOI：10.1016/j.apsusc.2011.06.033

• C plus O reaction
• Alloy surface
• Reaction barrier

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.

• 出版日期2011-9-1
• 单位太原理工大学; 山西大同大学