Faster Proton Transfer Dynamics of Water on SnO2 Compared to TiO2

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

doi:10.1063/1.3509386

Title: Faster Proton Transfer Dynamics of Water on SnO2 Compared to TiO2

Journal Article · Sat Jan 01 00:00:00 EST 2011 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3509386· OSTI ID:1021969

Kumar, Nitin ^[1];

^[1]; Bandura, Andrei V. ^[2]; Kubicki, James D. ^[3];

^[1]; Cole, David R. ^[1]; Sofo, Jorge O. ^[3]

ORNL
St. Petersburg State University, Russia
Pennsylvania State University

Proton jump processes in the hydration layer on the isostructural TiO2 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.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 1021969

Journal Information:: Journal of Chemical Physics, Vol. 134, Issue 4; ISSN 0021-9606

Country of Publication:: United States

Language:: English

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