A density functional theory study of hydrogen dissociation and diffusion at the perimeter sites of Au/TiO2

Bo Yang, Xiao-Ming Cao, Xue-Qing Gong*, P. Hu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

45 Citations (Scopus)

Abstract

Reactivity of supported gold catalysts is a hot topic in catalysis for many years. This communication reports an investigation on the dissociation of molecular hydrogen at the perimeter sites of Au/TiO2 and the spillover of hydrogen atoms from the gold to the support using density functional theory calculations. It is found that the heterolytic dissociation is favoured in comparison with homolytic dissociation of molecular hydrogen at the perimeter sites. However, the surface oxygen of the rutile TiO2(110) surface at these sites can be readily passivated by the formed OH, suggesting that further dissociation of molecular hydrogen may occur at pure gold sites.

Original languageEnglish
Pages (from-to)3741-3745
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume14
Issue number11
DOIs
Publication statusPublished - 2012

Keywords

  • INITIO MOLECULAR-DYNAMICS
  • TOTAL-ENERGY CALCULATIONS
  • SUPPORTED GOLD CATALYSTS
  • AUGMENTED-WAVE METHOD
  • GAS-SHIFT REACTION
  • CO OXIDATION
  • SELECTIVE HYDROGENATION
  • AU NANOPARTICLES
  • CARBON-MONOXIDE
  • BASIS-SET

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