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

doi:10.1063/1.3509386

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

Computational Chemistry and Nanomaterial

Research output: Contribution to journal › Article › peer-review

36 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 language	English
Article number	044706
Journal	Journal of Chemical Physics
Volume	134
Issue number	4
DOIs	https://doi.org/10.1063/1.3509386
State	Published - Jan 28 2011

Funding

This work was supported by a grant from the U.S. Department of Energy, Office of Basic Energy Sciences, Geosciences Research Program to Oak Ridge National Laboratory, which is operated by UT Battelle, LLC under Contract No. DE-AC05-00OR22725. This research used resources of the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. A portion of this research (PRCK) was conducted at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, U.S. Department of Energy. This work was also supported in part by the Materials Simulation Center, a Penn State Center for Nanoscale Science (MRSEC-NSF) and Penn State Materials Research Institute facility.

Funders	Funder number
MRSEC-NSF
Materials Simulation Center
Office of Basic Energy Sciences
Penn State Center for Nanoscale Science
Penn State Materials Research Institute facility
U.S. Department of Energy
Office of Science

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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.",

author = "Nitin Kumar and Kent, {Paul R.C.} and Bandura, {Andrei V.} and Kubicki, {James D.} and Wesolowski, {David J.} and Cole, {David R.} and Sofo, {Jorge O.}",

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AU - Kumar, Nitin

AU - Kent, Paul R.C.

AU - Bandura, Andrei V.

AU - Kubicki, James D.

AU - Wesolowski, David J.

AU - Cole, David R.

AU - Sofo, Jorge O.

PY - 2011/1/28

Y1 - 2011/1/28

N2 - 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.

AB - 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.

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Faster proton transfer dynamics of water on SnO₂ compared to TiO₂

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