期刊
CHEMISTRY OF MATERIALS
卷 26, 期 22, 页码 6595-6602出版社
AMER CHEMICAL SOC
DOI: 10.1021/cm5033755
关键词
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资金
- National Science Foundation (NSF) [DMR-1309980, CBET-1433521]
- National Science Foundation (NSF) through the Renewable Energy Materials Research Science and Engineering Center (REMRSEC) [DMR-0820518]
- Orton Ceramics Foundation
- NSF [CNS-0821794]
- University of Colorado Boulder
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [1433521] Funding Source: National Science Foundation
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1309980] Funding Source: National Science Foundation
The composition dependence of oxygen vacancy formation energies (E-V) in the complex perovskite SrxLa1-xMnyAl1yO3, 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 E-V as a function of composition spans a large range from near 0 to over 3 E-V under standard conditions and exhibits trends consistent with equilibrium oxygen nonstoichiometries we determined using thermogravimetric analysis. Our findings show that the strong sensitivity of E-V 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 E-V 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 E-V through compositional tuning.
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