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<sub>3</sub> cubic perovskites is generated. Using <i>E</i><sub>vac</sub> data of perovskites, the area-specific resistance (ASR) data, which is related to both oxygen reduction reaction activity and selective oxygen ion conductivity of materials, is calculated. Screening a total of 270 chemical compositions, 31 perovskites are identified as candidates with properties that are in between state-of-the-art SOFC cathode and oxygen permeation components. In addition, an intuitive approach to estimate <i>E</i><sub>vac</sub> and ASR data of complex perovskites solely by using the easy-to-access data of simple perovskites is shown, which is expected to boost future explorations on perovskite material search space for genuinely diverse energy applications.</p>

Facile Approach to Enhance Activity and CO2 Resistance of a Novel Cobalt-Free Perovskite Cathode for Solid Oxide Fuel Cells

“…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.…”

Screening Perovskites from ABO3 Combinations Generated by Constraint Satisfaction Techniques Using Machine Learning

“…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.…”