掺杂对一氧化氮分子在锐钛矿（101）表面吸附的影响。
Doping Effects on the Adsorption of a Nitric Oxide Molecule on an Anatase (101) Surface.
作者信息
Liu Qin, Liu Liangliang, Xiao Wei
机构信息
School of Physics and Technology, Wuhan University, Wuhan, 430072, P.R. China.
State Nuclear Power Research Institute, Beijing, 100029, P.R. China.
出版信息
Chemphyschem. 2017 Mar 17;18(6):653-661. doi: 10.1002/cphc.201601164. Epub 2017 Feb 9.
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 Ti 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 O . 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.
采用第一性原理计算方法研究了NO在n型和p型改性锐钛矿(101)表面的吸附情况。两种类型的改性都能促进NO分子在锐钛矿(101)表面的吸附。这两种吸附的吸附机制不同。在n型改性表面，NO分子的N原子与表面Ti离子键合，即NO分子π轨道上的未成对电子与表面Ti离子的一个额外3d电子形成键。在p型改性表面，NO分子的N原子与表面O键合。NO分子的未成对电子填充改性表面的空2p轨道，NO分子的π轨道与表面价带杂化。
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