Abstract
The substitutional doping of Ca2+, Sr2+, and Ba2+ on the Sm-site in the cubic perovskite SmCoO3 is reported to improve both electronic and ionic conductivities for applications as solid oxide fuel cell (SOFC) cathodes. Hence, in this study we have used density functional theory (DFT) calculations to investigate dopant configurations at two different dopant concentrations: 25 and 50%. To preserve the electroneutrality of the system, we have studied two different charge compensation mechanisms: the creation of oxygen vacancies, and electronic holes. After examining the electronic structure, charge density difference, and oxygen vacancy formation energies, we concluded that oxygen vacancy charge compensation is the preferred mechanism to maintain the electroneutrality of the system. Furthermore, we found that the improvement of the electronic conduction is not a direct consequence of the appearance of electron holes, but a result of the distortion of the material, more specifically, the distortion of the Co-O bonds. Finally, molecular dynamics were employed to model ionic conduction and thermal expansion coefficients. It was found that all dopants at both concentrations showed high ionic conduction comparable to experimental results.
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Citations
Nov 10, 2018·Physical Chemistry Chemical Physics : PCCP·Albert AniagyeiNora H de Leeuw
Apr 19, 2019·Physical Chemistry Chemical Physics : PCCP·Emilia OlssonNora H de Leeuw
May 21, 2020·Physical Chemistry Chemical Physics : PCCP·Manisha ChauhanPrabhakar Singh
Sep 20, 2019·Physical Chemistry Chemical Physics : PCCP·Chenyi LiGuilhem Dezanneau
Dec 13, 2019·Physical Chemistry Chemical Physics : PCCP·Emilia OlssonNora H de Leeuw
Mar 19, 2021·Frontiers in Chemistry·Kyeong Eun SongJung Hyun Kim