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- W2475256989 abstract "The use of hydrogen as fuel is a promising avenue to aid in the reduction of greenhouse effect gases released in the atmosphere. In this work, we present a high-throughput density functional theory (HT-DFT) study of 5,329 cubic and distorted perovskite ABO3 compounds to screen for thermodynamically favorable two-step thermochemical water splitting (TWS) materials. From a data set of more than 11,000 calculations, we screened materials based on the following: (a) thermodynamic stability and (b) oxygen vacancy formation energy that allow favorable TWS. From our screening strategy, we identify 139 materials as potential new candidates for TWS application. Several of these compounds, such as CeCoO3 and BiVO3, have not been experimentally explored yet for TWS and present promising avenues for further research. We show that taking into consideration all phases present in the A–B–O ternary phase, as opposed to only calculating the formation energy of a compound, is crucial to assess correctly the stability of a ..." @default.
- W2475256989 created "2016-07-22" @default.
- W2475256989 creator A5030564890 @default.
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- W2475256989 creator A5046106872 @default.
- W2475256989 creator A5057538063 @default.
- W2475256989 creator A5087949669 @default.
- W2475256989 date "2016-07-07" @default.
- W2475256989 modified "2023-10-01" @default.
- W2475256989 title "High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications" @default.
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- W2475256989 doi "https://doi.org/10.1021/acs.chemmater.6b01182" @default.
- W2475256989 hasPublicationYear "2016" @default.