Density function theory study of CO adsorption on Fe3O4(111) surface

Density functional theory calculations have been carried out for CO adsorption on the Fe-oct2- and Fe-tet1-terminated Fe3O4( 111) surfaces, which are considered as active catalysts in water-gas shift reaction. It is found that the on-top configurations are most stable on these two surfaces. Some bridge configurations are also stable in which the new C-O bond formed between the surface O atom and the C atom of CO. The adsorption on the Fe-oct2-termiated surface is more stable than on the Fe-tet1-terminated surface. The density of state reveals the binding mechanism of CO adsorption on the two surfaces. Our calculations have also shown that the absorbed CO can migrate from the on-top site to the bridge site or 3-fold site. The oxidation of CO via surface oxygen atoms is feasible, which is in good agreement with experimental results.