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Molecular dynamics study of oxygen self-diffusion in reduced CeO2
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
2007 (English)In: Solid State Ionics, ISSN 0167-2738, E-ISSN 1872-7689, Vol. 178, no 25-26, 1421-1427 p.Article in journal (Refereed) Published
Abstract [en]

The oxygen self-diffusion in partially reduced CeO2 has been investigated by large-scale Molecular Dynamics simulations, in the temperature range between 800 and 2200 K. Simulation boxes with similar to 4100 and similar to 33,000 ions were investigated for randomly distributed oxygen vacancies and Ce3+ ions. Our calculated self-diffusion coefficients vary between 10(-8) and 10(-6) cm(2)/s in the temperature range studied. The activation energy and D-0 values are also reported. The oxygen diffusion mechanism has also been analyzed: only a (< 100 > vacancy mechanism is observed.

Place, publisher, year, edition, pages
2007. Vol. 178, no 25-26, 1421-1427 p.
Keyword [en]
diffusion, molecular dynamics, cerium dioxide, yttria-stabilized zirconia, doped ceria, simulation, catalysts, crystals
URN: urn:nbn:se:kth:diva-17154ISI: 000251539600001OAI: diva2:335197
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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