title: Density function theory study of CO adsorption on Fe3O4(111) surface.
abstract: Density functional theory calculations have been carried out for CO adsorption on the Fe(oct2)- and Fe(tet1)-terminated Fe(3)O(4)(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)-terminated 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.
authors.affiliation: State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, People's Republic of China. huangdm@sxicc.ac.cn
authors.forename: Dong-Mei
authors.initials: DM
authors.lastname: Huang
authors.forename: Dong-Bo
authors.initials: DB
authors.lastname: Cao
authors.forename: Yong-Wang
authors.initials: YW
authors.lastname: Li
authors.forename: Haijun
authors.initials: H
authors.lastname: Jiao
mesh_terms: D000327:Adsorption; D002248:Carbon Monoxide / Q000737:chemistry*; D005290:Ferric Compounds / Q000737:chemistry*; D008956:Models, Chemical; D013499:Surface Properties
chemical_list: D005290:Ferric Compounds; C000499:ferric oxide; D002248:Carbon Monoxide