A DFT-based Analysis on H<sub>2</sub>O Molecule Adsorption and Dissociation on the Rutile TiO<sub>2</sub> (110) and (100) Surfaces

Access this Article

Author(s)

    • ADACHI Shunsuke
    • Department of Precision Science & Technology and Applied Physics, Osaka University
    • KASAI Hideaki
    • Department of Precision Science & Technology and Applied Physics, Osaka University
    • KUNCORO Handoko Setyo
    • Department of Precision Science & Technology and Applied Physics, Osaka University|Laboratory of Computational Materials Design, Research Group of Engineering Physics

Abstract

  As part of the growing number of researches that contribute to the development of photocatalysis on TiO<sub>2</sub> that attests to its relevance in the future of alternative energy source, we present a comparative study on H<sub>2</sub>O molecular and dissociative adsorption on rutile TiO<sub>2</sub> (110)−(1×1) and (100)−(1×1) surfaces using density functional theory (DFT)-based analysis. Here, we show that the H<sub>2</sub>O molecule is more stably adsorbed molecularly on the TiO<sub>2</sub> (100)−(1×1) surface than on the (110)−(1×1) surface and that density of states (DOS) analysis on the system attributes this to the interacting Ti atom's higher number of states below the Fermi level for the TiO<sub>2</sub> (100)−(1×1) surface compared with the (110)−(1×1) surface. Furthermore, dissociation, which entails formation of OH bonds on the surface, is more favorable on the TiO<sub>2</sub> (100)−(1×1) than that on the TiO<sub>2</sub> (110)−(1×1) surfaces as indicated by a smaller activation barrier on the analyzed dissociation path and a more stable dissociated state. These findings are relevant in considering the TiO<sub>2</sub> (100) surface in photocatalytic reactions which is shown to have good active sites for H<sub>2</sub>O molecule interaction in terms of adsorption and dissociation.<br>

Journal

  • Journal of the Vacuum Society of Japan

    Journal of the Vacuum Society of Japan 55(7), 341-348, 2012

    The Vacuum Society of Japan

Codes

  • NII Article ID (NAID)
    130004512905
  • Text Lang
    ENG
  • ISSN
    1882-2398
  • Data Source
    J-STAGE 
Page Top