期刊
APPLIED SURFACE SCIENCE
卷 351, 期 -, 页码 504-516出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2015.05.173
关键词
CO2 methanation; Ni(111) surface; Adsorption energies; Energy barriers; Density functional theory
类别
资金
- National Natural Science Foundation of China [21376159, 21276169]
- National Science Foundation for Post-doctoral Scientists of China [2014M551060]
- Key Science and Technology Program of Shanxi Province [20120313005-1]
- Natural Science Foundation of Shanxi Province [2013011042-2]
The different mechanisms of CO2 methanation on Ni(111) surfaces have been investigated by density functional theory with and without the formation of CO as an intermediate. The most stable adsorption configurations of all reaction species (O, OH, CO, CH, CH2, CH3, CH4, HCOO, C(OH)(2), CH2O, etc.) in three paths of CO2 methanation adsorbed on the Ni(111) surface are described. The energy barriers and reaction energies for the overall processes involved in the various paths are presented. The rate-determining steps for the three mechanisms are HCOO -> CO + OH for path 1, CO -> C + O for path 2 and CO2 +2H -> C(OH)(2) for path 3 with maximum energy barriers of 3O6.8 kJ/mol, 237.4 kJ/mol and 292.3 kJ/mol, respectively. Path 2 is therefore the optimum of the three mechanisms. The path starts with CO2 dissociation into CO and O, CO decomposition into C and O species and C species hydrogenation to form CH4: CO2 -> CO + O -> C + O +4H -> CH2 + 2H -> CH3 +H -> CH4. (C) 2015 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据