The adsorption and dissociation of H2O on TiO2(110) and M/TiO2(110) (M = Pt, Au) surfaces-A computational investigation

Shih Feng Peng, Jia Jen Ho

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11 Citations (Scopus)

Abstract

The adsorption and dissociation of H2O on clean TiO2(110) and metal-deposited M/TiO2(110) (M = Pt and Au) surfaces were studied by performing calculations of periodic density-functional theory. M/TiO2(110) surfaces catalytically decompose H2O with barriers (decreased by ca. 15-19 kcal/mol) much smaller than for their clean TiO2(110) counterparts. The Au-deposited TiO2 surface has the least energy barrier (ca. 3.5 kcal/mol less than the Pt analogue), explicable with a Bader charge analysis.

Original languageEnglish
Pages (from-to)1530-1536
Number of pages7
JournalInternational Journal of Hydrogen Energy
Volume35
Issue number4
DOIs
Publication statusPublished - 2010 Feb 1

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Keywords

  • Au/TiO
  • Density-functional theory calculation
  • HO dissociation
  • Pt/TiO
  • TiO

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Condensed Matter Physics
  • Energy Engineering and Power Technology

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