Journal article

Publication year: 2018

Pages: 8008-8015

Journal: Physical Chemistry Chemical Physics

Volume number: 20

Issue number: 12

ISSN: 1463-9076

eISSN: 1463-9084

DOI Link: https://doi.org/10.1039/c7cp08214b

Publisher: Royal Society of Chemistry

Abstract: 
Density-functional-theory (DFT) calculations within the generalised gradient approximation (GGA) were used to examine the behaviour of point defects in the cubic (BO3)-O-VI perovskite-type oxide, ReO3. Energies of reduction and of hydration were calculated, and the results are compared with literature data for ABO(3) perovskite oxides. The activation energies of migration were determined for O2-, H+, Li+, Na+, K+ and H3O+. An occupied A site in ReO3 is found to be beneficial to oxide-ion migration by a vacancy mechanism as well as to proton migration by a Grotthuss mechanism. Na+, K+ and H3O+ exhibit activation energies of migration higher than 2 eV, whereas Li+ is characterised by a very low migration barrier of 0.1 eV. Reasons for this behaviour are discussed. Our results suggest that H+, O2-, and especially Li+, are highly mobile ions in ReO3.

Harvard Citation style: Parras, J., Genreith-Schriever, A., Zhang, H., Elm, M., Norby, T. and De Souza, R. (2018) Is ReO₃ a mixed ionic-electronic conductor? A DFT study of defect formation and migration in a B^VIO₃ perovskite-type oxide, Physical Chemistry Chemical Physics, 20(12), pp. 8008-8015. https://doi.org/10.1039/c7cp08214b

APA Citation style: Parras, J., Genreith-Schriever, A., Zhang, H., Elm, M., Norby, T., & De Souza, R. (2018). Is ReO₃ a mixed ionic-electronic conductor? A DFT study of defect formation and migration in a B^VIO₃ perovskite-type oxide. Physical Chemistry Chemical Physics. 20(12), 8008-8015. https://doi.org/10.1039/c7cp08214b