Oxygen adsorption on anatase TiO2 (101) and (001) surfaces from first principles

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  • Zeng Wen
    College of Materials Science and Engineering, Chongqing University World Premier International Research Center, Advanced Institute for Materials Research, Tohoku University
  • Liu Tianmo
    College of Materials Science and Engineering, Chongqing University
  • Wang Zhongchang
    World Premier International Research Center, Advanced Institute for Materials Research, Tohoku University
  • Tsukimoto Susumu
    World Premier International Research Center, Advanced Institute for Materials Research, Tohoku University
  • Saito Mitsuhiro
    World Premier International Research Center, Advanced Institute for Materials Research, Tohoku University
  • Ikuhara Yuichi
    World Premier International Research Center, Advanced Institute for Materials Research, Tohoku University Institute of Engineering Innovation, The University of Tokyo

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タイトル別名
  • Oxygen Adsorption on Anatase TiO<SUB>2</SUB> (101) and (001) Surfaces from First Principles
  • Oxygen adsorption on anatase TiO2 (101) and (001) surfaces

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The structural, adsorptive, and electronic properties of oxygen adsorption on anatase TiO2 are investigated by first-principles calculations with special focus on two experimentally confirmed surfaces. We find that compared with (101) surface, the (001) surface exhibits lower oxygen adsorption energy, reduced band gap, and larger charge transfer, thereby holding the potential for the improvement of sensitivity to reductive gases. Moreover, the (001) surface is found to be more active in oxygen adsorption. These findings render a careful synthesis of anatase TiO2 crystals so as to form, to the largest extent, the (001) surface primarily important for further improving gas-sensing properties of TiO2-based sensors.

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