Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 7, Issue 10, Pages 1939-1944Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.6b00739
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Funding
- U.S. Department of Energy (DOE), National Energy Technology Laboratory (NETL), Solid State Energy Conversion Alliance (SECA) Core Technology Program [FE0009435]
- NSF Software Infrastructure for Sustained Innovation (SI2) [1148011]
- U.S. National Science Foundation [ACI-1053575]
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Stability of oxygen point defects in Ruddlesden-Popper oxides (La1-xSrx)(2)MO4 +/-delta (M = Co, Ni, Cu) is studied with density functional theory calculations to determine their stable sites, charge states, and energetics as functions of Sr content (x), transition metal (M), and defect concentration (delta). We demonstrate that the dominant O point defects can change between oxide interstitials, peroxide interstitials, and vacancies. In general, increasing x and atomic number of M stabilizes peroxide over oxide interstitials as well as vacancies over both peroxide and oxide interstitials; increasing delta destabilizes both oxide interstitials and vacancies but barely affects peroxide interstitials. We also demonstrate that the O 2p-band center is a powerful descriptor for these materials and correlates linearly with the formation energy of all defects. The trends of formation energy versus x, M, and delta and the correlation with O 2p-band center are explained in terms of oxidation chemistry and electronic structure.
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