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

作者：Liu, Qin; Liu, Liangliang; Xiao, Wei^*

来源：ChemPhysChem, 2017, 18(6): 653-661.

DOI：10.1002/cphc.201601164

• adsorption
• anatase
• doping
• first-principles calculations
• nitric oxide

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.

• 出版日期2017-3-17
• 单位武汉大学