四川大学学报（自然科学版）2011，Vol.48Issue(5)：1143-1148,6.DOI:10.3969/j.issn.0490-6756.2011.05.030
CHx(x=2～4)在Co(111)表面吸附的DFT研究
Density functional theory study of CHx(x=2～4)adsorption on Co(111) surface
万邦江 1张福兰1
作者信息
- 1. 长江师范学院化学化工学院,涪陵408100
- 折叠
摘要
Abstract
The density functional theory (DFT) and self-consistent periodic calculation were used to investigate the species CHx(x=2~4) adsorption on Co(lll) surface. The adsorption energy, equilibrium geometry of the species CHI(x=2~4) on four possible sites (top, fcc, hep, and bridge) on Co(lll) surface were predicted and compared, Mulliken charges and density of states analysis of the most stable site have been discussed. It is found that the species CH4 and CH3 adsorbs strongly on Co(111) surface with calculated adsorption energy of -60. 35 and -227. 61 kJ ? Mol-1 at the Co-top, respectively. However, the CH2 adsorb strongly on Co(lll) surface with calculated adsorption energies of -440. 52 kJ ? Mol-1 at the hep. The results indicate that the charge transferring process can be completed by chemi-sorption between Co (111) surface and the species. Moreover, the chemical bands can be formed by chemisorption between Co(lll) surface and the species, too.关键词
CHx/Co(111)表面/吸附能/态密度/密度泛函理论Key words
hydrocarbon/Co(111) surface/adsorption energy/density of states/density functional theory分类
化学化工引用本文复制引用
万邦江,张福兰..CHx(x=2～4)在Co(111)表面吸附的DFT研究[J].四川大学学报（自然科学版）,2011,48(5):1143-1148,6.
