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  • Adsorption and oxidation of oxalic acid on anatase TiO2 (001) surface: A density functional theory study

    Author(s)
    Sun, Tao
    Wang, Yun
    Zhang, Haimin
    Liu, Porun
    Zhao, Huijun
    Griffith University Author(s)
    Zhao, Huijun
    Liu, Porun
    Wang, Yun
    Year published
    2015
    Metadata
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    Abstract
    Anatase TiO2 (0 0 1) surfaces have attracted great interest for photo-degradation of organic species recently due to their high reactivity. In this work, adsorption properties and oxidation mechanisms of oxalic acid on the anatase TiO2 (0 0 1) surface have been theoretically investigated using the first-principles density functional theory. Various possible adsorption configurations are considered by diversifying the connectivity of carboxylic groups with the surface. It is found that the adsorption of oxalic acid on the anatase (0 0 1) surface prefer the dissociative states. A novel double-bidentate configuration has been ...
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    Anatase TiO2 (0 0 1) surfaces have attracted great interest for photo-degradation of organic species recently due to their high reactivity. In this work, adsorption properties and oxidation mechanisms of oxalic acid on the anatase TiO2 (0 0 1) surface have been theoretically investigated using the first-principles density functional theory. Various possible adsorption configurations are considered by diversifying the connectivity of carboxylic groups with the surface. It is found that the adsorption of oxalic acid on the anatase (0 0 1) surface prefer the dissociative states. A novel double-bidentate configuration has been found due to the structural match between oxalic acid and the (0 0 1) surface. More charge is transferred from the adsorbed oxalic acid to the surface with the double-bidentate configuration when comparing with other adsorption structures. Thus, there is a positive correlation relationship between the transferred charge amount and the interfacial bond numbers when oxalic acid adsorbs on the anatase TiO2 (0 0 1) surface. The adsorption energies with dispersion corrections have demonstrated that the van der Waals interactions play an important role in the adsorption, especially when adsorbates are close to the surface.
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    Journal Title
    Journal of Colloid and Interface Science
    Volume
    454
    DOI
    https://doi.org/10.1016/j.jcis.2015.05.016
    Subject
    Physical sciences
    Other physical sciences not elsewhere classified
    Chemical sciences
    Other chemical sciences not elsewhere classified
    Engineering
    Other engineering not elsewhere classified
    Publication URI
    http://hdl.handle.net/10072/102498
    Collection
    • Journal articles

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