Faster proton transfer dynamics of water on SnO2 compared to TiO2

Nitin Kumar, Paul R.C. Kent, Andrei V. Bandura, James D. Kubicki, David J. Wesolowski, David R. Cole, Jorge O. Sofo

Research output: Contribution to journalArticlepeer-review

30 Scopus citations

Abstract

Proton jump processes in the hydration layer on the iso-structural TiO 2 rutile (110) and SnO2 cassiterite (110) surfaces were studied with density functional theory molecular dynamics. We find that the proton jump rate is more than three times faster on cassiterite compared with rutile. A local analysis based on the correlation between the stretching band of the O-H vibrations and the strength of H-bonds indicates that the faster proton jump activity on cassiterite is produced by a stronger H-bond formation between the surface and the hydration layer above the surface. The origin of the increased H-bond strength on cassiterite is a combined effect of stronger covalent bonding and stronger electrostatic interactions due to differences of its electronic structure. The bridging oxygens form the strongest H-bonds between the surface and the hydration layer. This higher proton jump rate is likely to affect reactivity and catalytic activity on the surface. A better understanding of its origins will enable methods to control these rates.

Original languageEnglish (US)
Article number044706
JournalJournal of Chemical Physics
Volume134
Issue number4
DOIs
StatePublished - Jan 28 2011

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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