Factors Governing Oxygen Vacancy Formation in Oxide Perovskites

Wexler, Robert B.; Gautam, Gopalakrishnan Sai; Stechel, Ellen B.; Carter, Emily A.

doi:10.1021/jacs.1c05570

Title: Factors Governing Oxygen Vacancy Formation in Oxide Perovskites

Journal Article · 15 August 2021 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/jacs.1c05570 · OSTI ID:1817918

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Princeton Univ., NJ (United States); Princeton University
Princeton Univ., NJ (United States)
Arizona State Univ., Tempe, AZ (United States)
Princeton Univ., NJ (United States); Univ. of California, Los Angeles, CA (United States)

The control of oxygen vacancy (V_O) formation is critical to advancing multiple metal-oxide-perovskite-based technologies. In this work, we report the construction of a compact linear model for the neutral V_O formation energy in ABO₃ perovskites that reproduces, with reasonable fidelity, Hubbard-U-corrected density functional theory calculations based on the state-of-the-art, strongly constrained and appropriately normed exchange-correlation functional. We obtain a mean absolute error of 0.45 eV for perovskites stable at 298 K, an accuracy that holds across a large, electronically diverse set of ABO₃ perovskites. Our model considers perovskites containing alkaline-earth metals (Ca, Sr, and Ba) and lanthanides (La and Ce) on the A-site and 3d transition metals (Ti, V, Cr, Mn, Fe, Co, and Ni) on the B-site in six different crystal systems (cubic, tetragonal, orthorhombic, hexagonal, rhombohedral, and monoclinic) common to perovskites. Physically intuitive metrics easily extracted from existing experimental thermochemical data or via inexpensive quantum mechanical calculations, including crystal bond dissociation energies and (solid phase) reduction potentials, are key components of the model. Beyond validation of the model against known experimental trends in materials used in solid oxide fuel cells, the model yields new candidate perovskites not contained in our training data set, such as (Bi,Y)(Fe,Co)O₃, which we predict may have favorable thermochemical water-splitting properties. The confluence of sufficient accuracy, efficiency, and interpretability afforded by our model not only facilitates high-throughput computational screening for any application that requires the precise control of V_O concentrations but also provides a clear picture of the dominant physics governing V_O formation in metal-oxide perovskites.

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Research Organization:: Princeton Univ., NJ (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Fuel Cell Technologies Office

Grant/Contract Number:: EE0008090

OSTI ID:: 1817918

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 33 Vol. 143; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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08 HYDROGEN
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