Factors Governing Oxygen Vacancy Formation in Oxide Perovskites

• Published in: Journal of the American Chemical Society Vol. 143; no. 33; pp. 13212 - 13227
• Main Authors: Wexler, Robert B, Gautam, Gopalakrishnan Sai, Stechel, Ellen B, Carter, Emily A
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 25.08.2021; American Chemical Society (ACS)
• Subjects: 08 HYDROGEN; data collection; defects; density functional theory; dissociation; energy; ENGINEERING; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; lanthanides; linear models; machine learning; MATERIALS SCIENCE; model validation; oxides; oxygen; perovskites; quantum mechanics; SOLAR ENERGY; solar thermochemical hydrogen production; solid oxide fuel cells; thermodynamics

The control of oxygen vacancy (VO) formation is critical to advancing multiple metal-oxide-perovskite-based technologies. We report the construction of a compact linear model for the neutral VO formation energy in ABO3 perovskites that reproduces, with reasonable fidelity, Hubbard-U-corrected densit...