Removal of nitric oxide by the highly reactive anatase TiO2 (0 0 1) surface: A density functional theory study
Author(s)
Zhao, Wenwen
Tian, Feng Hui
Wang, Xiaobin
Zhao, Linghuan
Wang, Yun
Fu, Aiping
Yuan, Shuping
Chu, Tianshu
Xia, Linhua
Yu, Jimmy C
Duan, Yunbo
Griffith University Author(s)
Year published
2014
Metadata
Show full item recordAbstract
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 Ti-5c-O-2c bonds adjacent to the adsorption site broken. ...
View more >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 Ti-5c-O-2c 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. (C) 2014 Elsevier Inc. All rights reserved.
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View more >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 Ti-5c-O-2c 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. (C) 2014 Elsevier Inc. All rights reserved.
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Journal Title
Journal of Colloid and Interface Science
Volume
430
Subject
Physical sciences
Chemical sciences
Inorganic green chemistry
Engineering