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- W2149511884 abstract "The performance of metal oxides as redox materials is limited by their oxygen conductivity and thermochemical stability. Predicting these properties from the electronic structure can support the screening of advanced metal oxides and accelerate their development for clean energy applications. Specifically, reducible metal oxide catalysts and potential redox materials for the solar‐thermochemical splitting of CO 2 and H 2 O via an isothermal redox cycle are examined. A volcano‐type correlation is developed from available experimental data and density functional theory. It is found that the energy of the oxygen‐vacancy formation at the most stable surfaces of TiO 2 , Ti 2 O 3 , Cu 2 O, ZnO, ZrO 2 , MoO 3 , Ag 2 O, CeO 2 , yttria‐stabilized zirconia, and three perovskites scales with the Gibbs free energy of formation of the bulk oxides. Analogously, the experimental oxygen self‐diffusion constants correlate with the transition‐state energy of oxygen conduction. A simple descriptor is derived for rapid screening of oxygen‐diffusion trends across a large set of metal oxide compositions. These general trends are rationalized with the electronic charge localized at the lattice oxygen and can be utilized to predict the surface activity, the free energy of complex bulk metal oxides, and their oxygen conductivity." @default.
- W2149511884 created "2016-06-24" @default.
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- W2149511884 date "2014-12-22" @default.
- W2149511884 modified "2023-10-16" @default.
- W2149511884 title "Design Principles for Metal Oxide Redox Materials for Solar‐Driven Isothermal Fuel Production" @default.
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- W2149511884 doi "https://doi.org/10.1002/aenm.201401082" @default.
- W2149511884 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4730922" @default.
- W2149511884 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26855639" @default.
- W2149511884 hasPublicationYear "2014" @default.
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