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Doping Effects on the Adsorption of a Nitric Oxide Molecule on an Anatase (101) Surface
Qin Liu1, Liangliang Liu1, Wei Xiao2,3
1School of Physics and Technology, Wuhan University, Wuhan, 430072, P.R. China.
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 Ti5C ion, 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.
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