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  • Geometric structure of rutile titanium dioxide (111) surfaces

    Author(s)
    Wang, Yun
    Sun, Tao
    Liu, Xiaolu
    Zhang, Haimin
    Liu, Porun
    Yang, Huagui
    Yao, Xiangdong
    Zhao, Huijun
    Griffith University Author(s)
    Zhao, Huijun
    Zhang, Haimin
    Liu, Porun
    Yao, Xiangdong
    Wang, Yun
    Liu, Xiaolu
    Sun, Tao
    Yang, Huagui
    Year published
    2014
    Metadata
    Show full item record
    Abstract
    Understanding the geometric structures of TiO2 surfaces at the atomic level is essential for the development of high-performance photocatalysts with desired properties. In this study, first-principles density functional theory calculations have been performed to detect the stable geometric structures of rutile TiO2{111} facets, which are key components of rutile TiO2 nanorods for their applications. Based on our theoretical results, the bulk-truncated rutile (111) surfaces with high surface energies can be stabilized through hydroxylation. The stable hydroxylated surface geometries have been rationalized by the photoelectrocatalytic ...
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    Understanding the geometric structures of TiO2 surfaces at the atomic level is essential for the development of high-performance photocatalysts with desired properties. In this study, first-principles density functional theory calculations have been performed to detect the stable geometric structures of rutile TiO2{111} facets, which are key components of rutile TiO2 nanorods for their applications. Based on our theoretical results, the bulk-truncated rutile (111) surfaces with high surface energies can be stabilized through hydroxylation. The stable hydroxylated surface geometries have been rationalized by the photoelectrocatalytic measurements. Using the hydroxylated surface models, some experimental observations of rutile (111) surfaces can therefore be successfully explained.
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    Journal Title
    Physical Review B
    Volume
    90
    DOI
    https://doi.org/10.1103/PhysRevB.90.045304
    Subject
    Physical sciences
    Other physical sciences not elsewhere classified
    Chemical sciences
    Engineering
    Publication URI
    http://hdl.handle.net/10072/65590
    Collection
    • Journal articles

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