| Literature DB >> 24998049 |
Wenwen Zhao1, Feng Hui Tian2, Xiaobin Wang1, Linghuan Zhao1, Yun Wang3, Aiping Fu1, Shuping Yuan1, Tianshu Chu1, Linhua Xia1, Jimmy C Yu4, Yunbo Duan1.
Abstract
In this paper, density functional theory (DFT) calculation was employed to study the adsorption of nitric oxide (NO) on the highly reactive anatase TiO2 (001) surface. For comparison, the adsorption of NO on the (101) surface was also considered. Different from the physical adsorption on the (101) surface, NO molecules are found to chemisorb on the TiO2 (001) surface. The twofold coordinate oxygen atoms (O2c) on the anatase (001) surface are the active sites. Where NO is oxidized into a nitrite species (NO2(-)) trapping efficiently on the surface, with one of the surface Ti5c-O2c bonds adjacent to the adsorption site broken. Our results, therefore, supply a theoretical guidance to remove NO pollutants using highly reactive anatase TiO2 (001) facets.Entities:
Keywords: Density functional theory; Highly reactive anatase TiO(2) (001) surface; NO adsorption; Nitrite species (NO(2)(−)); Trapping
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Year: 2014 PMID： 24998049 DOI： 10.1016/j.jcis.2014.05.025
Source DB: PubMed Journal: J Colloid Interface Sci ISSN： 0021-9797 Impact factor: 8.128