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Phase Transformations of Anatase TiO2 on Cation Intercalation from First Principles Simulation.

Published online by Cambridge University Press:  01 February 2011

Marina V. Koudriachova ,
Nicholas M. Harrison  and
Simon W. de Leeuw
Marina V. Koudriachova
Affiliation:
Computational Physics, Dept. of Applied Physics, TU Delft, Lorentzweg 1, 2628 CJ Delft, The Netherlands
Nicholas M. Harrison
Affiliation:
Department of Chemistry, Imperial College of Science, Technology and Medicine, London, SW7 2AY, U.K. and CLRC, Daresbury Laboratory, Daresbury, Warrington WA4 4AD, UK
Simon W. de Leeuw
Affiliation:
Computational Physics, Dept. of Applied Physics, TU Delft, Lorentzweg 1, 2628 CJ Delft, The Netherlands
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Abstract

The phase transformations of anatase on Li-, H- and Na- intercalation are analyzed, for a variety of different insertion concentrations, using first principle calculations. Predicted structures are based on symmetry unconstrained optimization of all internal degrees of freedom and the unit cell shape and volume. The maximum insertion concentrations are determined, the phase stability of the predicted structures examined and the mechanism of the phase transformations discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 731: Symposium W – Modeling and Numerical Simulation of Materials Behavior and Evolution , 2002 , W3.5
Copyright
Copyright © Materials Research Society 2002

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References

1. O'Hare, D., “Inorganic Intercalation Compounds”, Inorganic Materials, ed. Bruce, D.W. and O'Hare, D. (John Wiley & Sons, 1996), p171–254.Google Scholar
2. Huang, S., Kavan, L., Kay, A. and Grätzel, M., J. Electrochem. Soc. 141, 142 (1995)Google Scholar
3. Kavan, L., Grätzel, M., Gilbert, S.E., Klemenz, C. and Scheel, H.J., J. Am. Chem. Soc. 118, 6716 (1996)Google Scholar
4. Krtil, P., Fattakhova, D., Kavan, L.. Burnside, S., Grätzel, M., Solid State Ionics, 135, 101 (2000)Google Scholar
5. Macklin, W.J. and Neat, R.J., Solid State Ionics 53-56, 694–700 (1992)Google Scholar
6. Cava, R.J., Santoro, A., Murphy, D.W., Zahurak, S.M. and Roth, R.S., J.Solid State Chem., 83, 64 (1984)Google Scholar
7. Krol, R. van de, Goossens, A. and Meulenkamp, E.A., J. of Electrochem. Soc., 146, 3150 (1999)Google Scholar
8. Kavan, L., Rathouský, J., Grätzel, M., Shklover, V. and Zukal, A., J. Phys.Chem. B 104, 12012 (2000)Google Scholar
9. Koudriachova, M.V., Leeuw, S.W. de, Harrison, N.M., submittedGoogle Scholar
10. Kavan, L., Kratochilova, K., Grätzel, M., J.Electroanal.Chem. 142, 142 (1995)Google Scholar
11. Lunell, S., Stashans, A., Ojamäe, L., Lindström, H. and Hagfeldt, A., J.Am.Chem. Soc., 119, 7374 (1997)Google Scholar
12. Gutierrez, C. and Salvador, P., J. Electroanal. Chem. 138, 457 (1982)Google Scholar
13. Ginley, D.S. and Knotek, M.L., J.Electrochem. Soc 126, 2163 (1979)Google Scholar
14. Clechet, P., Martelet, C., Oliver, R., Thomas, J.P. and Fallavier, M., J. Electrochem Soc. 130, 1795 (1983)Google Scholar
15. Weber, M.F., Scfhumacher, L.C. and Diagnam, M.J., J. Electrochem. Soc. 129, 2022 (1982)Google Scholar
16. Payne, M.C., Teter, M.P., Allan, D.C., Arias, T.A. and Joannapoulos, J.D., Rev. Mod. Phys. 64, 1045 (1992)Google Scholar
17. CASTEP 3.9 Academic version, licensed under the UKCP-MSI agreement, 1999 Google Scholar
18. Perdew, J.P., Phys.Rev. B 34, 7406(E) (1986)Google Scholar
19. Vanderbilt, D., Phys. Rev. B 41, 7892 (1990)Google Scholar
20. Koudriachova, M.V., Harrison, N.M. and Leeuw, S.W. de, Phys. Rev. B, (in press).Google Scholar
21. Burdet, J.K. Hughbanks, J.K., T., Miller, G.J., Richardson, J.W. and Smith, J.V., J. Am. Chem. Soc. 109, p. 3639 (1987)Google Scholar
22. Koudriachova, M.V., Harrison, N.M. and Leeuw, S.W. de, Phys.Rev.Lett. 86, 1275 (2001)Google Scholar
23. Akimoto, J., Gotoh, Y., Kamaguchi, K., Oosawa, Y., J. of Solid State Chem. 96, 446 (1992)Google Scholar
24. Rao, C.N. and Rao, G.V.Subba, Transition Metal Oxides, (U.S.Government printing office, Washington, 1974) p.14 Google Scholar
25. Akimoto, J., Takei, H., J. of Solid State Chem. 85, 31 (1990)Google Scholar
26. Akimoto, J., Takei, H., J of Solid State Chem. 79, 212 (1984)Google Scholar