title: Doping Effects on the Adsorption of a Nitric Oxide Molecule on an Anatase (101) Surface.
abstract: NO adsorption on n-type and p-type modified anatase (101) surfaces is studied by using first-principles calculations. Both types of modifications can facilitate the adsorption of a NO molecule on an anatase (101) surface. The adsorption mechanisms for these two types of adsorption are different. On n-type modified surfaces, the N atom of the NO molecule is bonded to a surface Ti5Cion, that is, the unpaired electron on the π* orbital of the NO molecule forms a bond with an extra 3d electron of the surface Ti ion. On p-type modified surfaces, the N atom of the NO molecule is bonded to surface O2C. The unpaired electron of the NO molecule fills the empty 2p orbital of the modified surface, and the π* orbital of the NO molecule hybridizes with the surface valence band.
authors.affiliation: School of Physics and Technology, Wuhan University, Wuhan, 430072, P.R. China.
authors.forename: Qin
authors.initials: Q
authors.lastname: Liu
authors.affiliation: School of Physics and Technology, Wuhan University, Wuhan, 430072, P.R. China.
authors.forename: Liangliang
authors.initials: L
authors.lastname: Liu
authors.affiliation: State Nuclear Power Research Institute, Beijing, 100029, P.R. China.|National Energy R&D Center of Nuclear Grade Zirconium Materials, Beijing, 100029, P.R. China.
authors.forename: Wei
authors.identifier: http://orcid.org/0000-0003-4591-7536
authors.initials: W
authors.lastname: Xiao
keywords: adsorption; anatase; doping; first-principles calculations; nitric oxide