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Journal of Chemical Physics / Volume 134 / Issue 4 / ARTICLES / Surfaces, Interfaces, and Materials

J. Chem. Phys. 134, 044706 (2011); http://dx.doi.org/10.1063/1.3509386 (7 pages)

Faster proton transfer dynamics of water on SnO2 compared to TiO2

Nitin Kumar1, Paul R. C. Kent2, Andrei V. Bandura3, James D. Kubicki4, David J. Wesolowski5, David R. Cole5, and Jorge O. Sofo1,6

1Department of Physics, The Pennsylvania State University, University Park, Pennsylvania 16802, USA
2Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, USA
3St. Petersburg State University, St. Petersburg, 199034, Russia
4Department of Geosciences, The Pennsylvania State University, University Park, Pennsylvania 16802, USA
5Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, USA
6Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania 16802, USA

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(Received 30 August 2010; accepted 12 October 2010; published online 26 January 2011)

Proton jump processes in the hydration layer on the iso-structural 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.

© 2011 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. METHODS
  3. SIMULATION RESULTS AND ANALYSIS
    1. Dissociation and proton jump rate
    2. Proton jump rates and H-bonds
    3. Covalent and electrostatic contributions
  4. SUMMARY AND CONCLUSION

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KEYWORDS and PACS

Keywords

adsorption, chemical exchanges, density functional theory, hydrogen bonds, molecular dynamics method, solvation, surface states, tin compounds, titanium compounds, water

PACS

  • 68.43.Mn

    Adsorption kinetics

  • 82.30.Hk

    Chemical exchanges (substitution, atom transfer, abstraction, disproportionation, and group exchange)

  • 71.15.Mb

    Density functional theory, local density approximation, gradient and other corrections

  • 71.15.Pd

    Molecular dynamics calculations (Car-Parrinello) and other numerical simulations

  • 73.20.Hb

    Impurity and defect levels; energy states of adsorbed species

  • 73.20.At

    Surface states, band structure, electron density of states

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3509386

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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