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

• TATEYAMA Yoshitaka

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

Bibliographic Information

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

Abstract

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

Keywords

• density functional theory
• solid/liquid interface
• TiO<Sub>2</Sub>
• water
• hydrogen bond

Details

• CRID: 1390282681434803456
• NII Article ID: 10030756479
• NII Book ID: AN00334149
• DOI: 10.1380/jsssj.33.345
• COI: 1:CAS:528:DC%2BC38Xhtl2lur%2FE
• ISSN: 18814743
• ISSN: 03885321
• NDL BIB ID: 023832400
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I023832400
• Text Lang: ja
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed