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  • 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)
    Wang, Yun
    Year published
    2014
    Metadata
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    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 Ti-5c-O-2c bonds adjacent to the adsorption site broken. ...
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    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
    DOI
    https://doi.org/10.1016/j.jcis.2014.05.025
    Subject
    Physical sciences
    Chemical sciences
    Inorganic green chemistry
    Engineering
    Publication URI
    http://hdl.handle.net/10072/67111
    Collection
    • Journal articles

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