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Hydrogen Intercalation Sites in Rutile Predicted from Ab Initio Calculations

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Abstract

The geometry of hydrogen intercalation sites in rutile TiO2 has been examined with first principles calculations. The calculations predict a new intercalation site, which is consistent with current experimental data. The apparent contradictions between spectroscopic, diffraction and magnetic resonance data are resolved by taking into account the strong local distortions of the structure induced by localization of charge donated by hydrogen. In particular the predicted OH vibrational frequency is in excellent agreement with the experimentally measured value. A similar local geometry is predicted in the presence of trivalent counter ions but with a preferential site occupancy consistent with the local symmetry implied by spectroscopic measurements of aluminium substituted titania.

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Authors and Affiliations

  1. Physical Chemistry and Molecular Thermodynamics, DelftChemTech, Delft University of Technology, Julianalaan 136, 2628 BL, Delft, Netherlands

    Marina V. Koudriachova, Nicholas M. Harrison & Simon W. de Leeuw

  2. Department of Chemistry, Imperial College of Science and Technology, London, SW7 2AZ, UK

    Marina V. Koudriachova, Nicholas M. Harrison & Simon W. de Leeuw

  3. CCLRC, Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, UK

    Marina V. Koudriachova, Nicholas M. Harrison & Simon W. de Leeuw

Authors
  1. Marina V. Koudriachova
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  2. Nicholas M. Harrison
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  3. Simon W. de Leeuw
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Koudriachova, M.V., Harrison, N.M. & de Leeuw, S.W. Hydrogen Intercalation Sites in Rutile Predicted from Ab Initio Calculations. MRS Online Proceedings Library 813, 341–346 (2004). https://doi.org/10.1557/PROC-813-H3.4

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