Author/Authors :
Chen، نويسنده , , Yun-Hong and Cao، نويسنده , , Dong-Bo and Jun، نويسنده , , Yang and Li، نويسنده , , Yongwang and Wang، نويسنده , , Jianguo and Jiao، نويسنده , , Haijun، نويسنده ,
Abstract :
A systematic study of CO adsorption on the Fe(1 1 1) surface at different coverage is carried out with density functional theory. At 1/3 and 1/2 monolayer (ML) coverage, the shallow-hollow adsorption is the most stable site, while both shallow-hollow and bridge adsorption can coexist at 1 ML. Energetically, the bridge site rather than the suggested deep-hollow represents the reasonable adsorption configuration. In contrast, bent CO on-top and triply capping adsorptions are the most favored forms at 2 ML. The binding mechanism of CO on the Fe(1 1 1) surface is also analyzed.
