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高等学校化学研究 ›› 1995, Vol. 11 ›› Issue (3): 219-227.

• Articles • 上一篇    下一篇

Theoretical Studies of H2O Adsorption on Pure and Pt Loading TiO2 (Rutile)(110) Surfaces

XU Wei-xing, Schierbaum, K. D., Goepel, W.   

  1. 1. Department of Chemistry, Nanjing University, Nanjing, 210008;
    2. Institute of Physical and Theoretical Chemistry, Tuebingen University, Germany
  • 收稿日期:1994-08-01 出版日期:1995-08-24 发布日期:2011-08-17

Theoretical Studies of H2O Adsorption on Pure and Pt Loading TiO2 (Rutile)(110) Surfaces

XU Wei-xing, Schierbaum, K. D., Goepel, W.   

  1. 1. Department of Chemistry, Nanjing University, Nanjing, 210008;
    2. Institute of Physical and Theoretical Chemistry, Tuebingen University, Germany
  • Received:1994-08-01 Online:1995-08-24 Published:2011-08-17

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摘要： The binding energy, density of states were calculated for H2O adsorption on aseries of model clusters, such as TiO5-6, Ti4O15-16, 2Pt/Ti4O15-16, etc. using Gaussian 90(ab initio) program.Based on the calculation results, the behaviour of water ad-sorption on these clusters is discussed.It was found that H2O is adsorbed chemical-ly on TiO2(110) surface(binding energy: 2.7 eV-4.7 eV) and Pt loading can pro-mote the water adsorption process and the hole trapping in the adsorbed water.Thesimple one-step kinetic mechanism is proposed for the water cleavage on TiO2 underirradiation.

关键词: Adsorption, Surface, Cluster

Abstract: The binding energy, density of states were calculated for H2O adsorption on aseries of model clusters, such as TiO5-6, Ti4O15-16, 2Pt/Ti4O15-16, etc. using Gaussian 90(ab initio) program.Based on the calculation results, the behaviour of water ad-sorption on these clusters is discussed.It was found that H2O is adsorbed chemical-ly on TiO2(110) surface(binding energy: 2.7 eV-4.7 eV) and Pt loading can pro-mote the water adsorption process and the hole trapping in the adsorbed water.Thesimple one-step kinetic mechanism is proposed for the water cleavage on TiO2 underirradiation.

Key words: Adsorption, Surface, Cluster