First-Principles Studies on Photocatalytic TiO<Sub>2</Sub>/H<Sub>2</Sub>O Interfaces on the Atomic Scale

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  • TATEYAMA Yoshitaka
    National Institute for Materials Science (NIMS) Japan Science and Technology Agency (JST)

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Other Title
  • 第一原理計算による光触媒系TiO<Sub>2</Sub>/H<Sub>2</Sub>O界面の原子スケール解析
  • 第一原理計算による光触媒系TiO₂/H₂O界面の原子スケール解析
  • ダイイチ ゲンリ ケイサン ニ ヨル ヒカリ ショクバイケイ TiO ₂/H ₂ O カイメン ノ ゲンシ スケール カイセキ
  • First-Principles Studies on Photocatalytic TiO2/H2O Interfaces on the Atomic Scale

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Description

First-principles studies on TiO2/H2O interfaces, representative photocatalytic systems, are reviewed. First I show our recent first-principles molecular dynamics study on anatase TiO2/H2O interfaces, with emphasis on the difference of calculation techniques and results from those in the previous studies. Then, arguments on water adsorption mode (molecular or dissociative etc.) on TiO2 rutile (110) surface are discussed. Finally, with our recent results, I introduce the difference of surface nanostructure stability between vacuum and aqueous conditions, which is relevant to the difference between dry and wet processes.

Journal

  • Hyomen Kagaku

    Hyomen Kagaku 33 (6), 345-350, 2012

    The Surface Science Society of Japan

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