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

Abstract

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

XU Wei-xing, Schierbaum, K. D., Goepel, W.. Theoretical Studies of H₂O Adsorption on Pure and Pt Loading TiO₂ (Rutile)(110) Surfaces[J]. Chemical Research in Chinese Universities, 1995, 11(3): 219-227.

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

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