Defect Formation Thermodynamics of (A,A′)(B,B′)O3 (A = Mg,Ca,Sr and B = Ti,Mn,Cr,Fe,Mo) Perovskites

In a previous theoretical study [B. Grimm and T. Bredow, Oxygen Defect Formation Thermodynamics of CaMnO3: A Closer Look. Phys. Status Solidi B 2022, https://doi.org/10.1002/pssb.202200427], the structural, thermodynamic, electronic properties CaMnO 3 have been studied. The present increases range compounds to ternary perovskites in search for suitable anode materials high-temperature water electrolysis. ( , ′ ) O containing abundant elements = Mg,Ca,Sr Ti,Mn,Cr,Fe,Mo are studied theoretically on hybrid density functional theory level. Criteria electrode material low-oxygen defect formation energy high reaction decomposition into other phases. Based these criteria, most ABO chosen as starting points create stable mixed compounds. compound Ca 0.5 Sr Fe 0.25 Mn 0.75 − δ is found be optimal choice material, with an oxygen concentration at least 0.1875 520 K highly endothermic reactions.