Details

Autor(en) / Beteiligte

• Savioli, Julia
• Watson, Graeme W.

Titel

Defect chemistry of LaGaO3 doped with divalent cations

Ist Teil von

• Solid state ionics, 2022-01, Vol.374, p.115828, Article 115828

Ort / Verlag

Amsterdam: Elsevier B.V

Erscheinungsjahr

2022

Link zum Volltext

Quelle

Elsevier ScienceDirect Journals Complete

Beschreibungen/Notizen

• Solid oxide fuel cells are highly efficient energy conversion devices and can produce electrical energy from a variety of fuels. One of the main challenges is to decrease its operating temperatures, since the high temperatures currently required for satisfactory oxide-ion conduction at the electrolyte decrease the lifetime of the device. LaGaO3-based materials possess high conductivities in lower temperatures when compared to traditional fluorite-structured materials. In this study, density functional theory calculations were performed to investigate the potential effects of divalent dopants in the ionic conductivity of the perovskite. The most suitable dopants were determined, with steric and electronic effects being found to play a role in how easily these dopants are accepted into the lattice. The distortion of the doped perovskite local structure was observed to be an indicator of the tendency of vacancies to be trapped around dopants, possibly hindering ionic conductivity. •Doping and co-doping can improve the ionic conduction properties of LaGaO3.•DFT results suggest Sr-, Ba- and Mg- doping to yield the greatest improvements.•Local structural distortions are related to vacancy trapping.•Sr/Ba co-doping further decreases the tendency to vacancy trapping.•Transition metal doping can potentially generate mixed ionic and electronic conduction.