2021
DOI: 10.26434/chemrxiv.14213900
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High-Throughput Computational Screening of Cubic Perovskites for Solid Oxide Fuel Cell Cathodes

Abstract: <p>It is a present-day challenge to design and develop oxygen permeable solid oxide fuel cell (SOFC) electrode and electrolyte materials that operate at low temperatures. Herein, by performing high-throughput density functional theory (HT-DFT) calculations, oxygen vacancy formation energy, <i>E</i><sub>vac</sub>, data for a pool of all-inorganic ABO<sub>3</sub> and A<sup>I</sup><sub>0.5</sub>A<sup>II</sup><sub>0.5</sub>BO… Show more

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Cited by 2 publications
(2 citation statements)
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“…The proper structure plays an essential role in oxygen transport, especially for an isotropic cubic structural type. 46,47 Normally, a Ba−Fe−O system exists in the forms of BaFeO 3−δ , BaFe 2 O 4 , Ba 2 Fe 2 O 5 , etc., however, most of them make few contributions to ionic conductive nature except for the cubicphase BaFeO 3−δ . 36 As shown in Figure S1, BSFY oxide presents a regular structure while that of BF is heterogeneous.…”
Section: Resultsmentioning
confidence: 99%
“…The proper structure plays an essential role in oxygen transport, especially for an isotropic cubic structural type. 46,47 Normally, a Ba−Fe−O system exists in the forms of BaFeO 3−δ , BaFe 2 O 4 , Ba 2 Fe 2 O 5 , etc., however, most of them make few contributions to ionic conductive nature except for the cubicphase BaFeO 3−δ . 36 As shown in Figure S1, BSFY oxide presents a regular structure while that of BF is heterogeneous.…”
Section: Resultsmentioning
confidence: 99%
“…They discerned 139 favorable perovskites for thermochemical water splitting. Tezsevin et al 15 used high-throughput DFT calculation to screen cubic perovskites for solid oxide fuel cell cathode materials. Thirty-one candidates were picked out from 270 ABO 3 compounds.…”
Section: Introductionmentioning
confidence: 99%