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Doping Effects on the Adsorption of a Nitric Oxide Molecule on an Anatase (101) Surface

Author:
Liu, Qin  Liu, Liangliang  Xiao, Wei  


Journal:
CHEMPHYSCHEM


Issue Date:
2017


Abstract(summary):

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 Natom of the NO molecule is bonded to a surface Ti-5C ion, that is, the unpaired electron on the *orbital of the NO molecule forms a bond with an extra 3d electron of the surface Tiion. On p-type modified surfaces, the Natom of the NO molecule is bonded to surface O-2C. The unpaired electron of the NO molecule fills the empty 2porbital of the modified surface, and the *orbital of the NO molecule hybridizes with the surface valence band.


Page:
653---661


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