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• W2320784823 startingPage "6595" @default.
• W2320784823 abstract "The composition dependence of oxygen vacancy formation energies (EV) in the complex perovskite SrxLa1–xMnyAl1–yO3, a material system demonstrated to significantly outperform ceria for solar thermochemical (STC) fuel production, was investigated using a combination of ab initio and experimental techniques. Density functional theory calculations predict that EV as a function of composition spans a large range from near 0 to over 3 eV under standard conditions and exhibits trends consistent with equilibrium oxygen nonstoichiometries we determined using thermogravimetric analysis. Our findings show that the strong sensitivity of EV to composition arises from the composition dependence of the Fermi energy relative to the O 2p band center. From these results, we identify the range of EV particularly suited for STC cycles for a given set of reduction and oxidation reaction conditions and present a materials design strategy for the optimization of EV through compositional tuning." @default.
• W2320784823 created "2016-06-24" @default.
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• W2320784823 date "2014-11-12" @default.
• W2320784823 modified "2023-10-09" @default.
• W2320784823 title "Tunable Oxygen Vacancy Formation Energetics in the Complex Perovskite Oxide Sr_<i>x</i>La_1–<i>x</i>Mn_<i>y</i>Al_1–<i>y</i>O₃" @default.
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• W2320784823 doi "https://doi.org/10.1021/cm5033755" @default.
• W2320784823 hasPublicationYear "2014" @default.
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