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

被引：3

作者：

Grimm, Benjamin ^{[1
]}

Bredow, Thomas ^{[1
]}

机构：

[1] Univ Bonn, Clausius Inst Phys & Theoret Chem, Mulliken Ctr Theoret Chem, Beringstr 4, D-53115 Bonn, Germany

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2023年 / 260卷 / 06期

关键词：

defect formation; mixing energies; perovskites; phase stability; thermodynamics; CHARGE DISPROPORTIONATION; NEUTRON-DIFFRACTION; CRYSTAL-STRUCTURE; CHEMISTRY; PHASE;

D O I：

10.1002/pssb.202300048

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

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, and electronic properties of CaMnO3 have been studied. The present study increases the range of compounds to ternary perovskites in a search for suitable anode materials for high-temperature water electrolysis. (A,A ')(B,B ')O3 compounds containing the abundant elements A = Mg,Ca,Sr and B = Ti,Mn,Cr,Fe,Mo are studied theoretically on hybrid density functional theory level. Criteria for a suitable electrode material are low-oxygen defect formation energy and high reaction energy for decomposition into other phases. Based on these criteria, the most suitable ABO3 perovskites are chosen as starting points to create stable mixed compounds. The compound Ca0.5Sr0.5Fe0.25Mn0.75O3-(delta) is found to be the optimal choice as electrode material, with an oxygen defect concentration of at least delta = 0.1875 present at 520 K and highly endothermic decomposition reactions.

引用

页数：6

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