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Taku Onishi and Trygve Helgaker A theoretical study on the hydrogen transport mechanism in SrTiO3 perovskite. II. Scandium doping at titanium site International Journal of Quantum Chemistry 113

Version of Record online: 29 MAR 2012 | DOI: 10.1002/qua.24086

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Cubic SrTiO3 perovskite shows high proton conductivity, which is further enhanced by nitrogen-doping. The substitution of a titanium center with a trivalent cation such as scandium (Sc3+) yields an oxygen vacancy, as in the case of N-doping. The proton-conduction mechanism in Sc-doped SrTiO3 perovskite is studied in this article by means of density functional theory. It is found that the scandium-doping has no energetic advantage in the activation energy for proton-conduction.

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