Thermochemical splitting of CO2 on perovskites for CO production: A review

Journal of Energy Chemistry, Journal Year: 2023, Volume and Issue: 90, P. 464 - 485

Published: Dec. 12, 2023

Language: Английский

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Perovskite oxide redox materials for two-step solar thermochemical CO2 splitting

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: 500, P. 156613 - 156613

Published: Oct. 19, 2024

Language: Английский

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Local Ordering, Distortion, and Redox Activity in (La_0.75Sr_0.25)(Mn_0.25Fe_0.25Co_0.25Al_0.25)O₃ Investigated by a Computational Workflow for Compositionally Complex Perovskite Oxides

Chemistry of Materials, Journal Year: 2024, Volume and Issue: 36(10), P. 4990 - 5001

Published: May 13, 2024

Mixing multiple cations can result in a significant configurational entropy, offer new compositional space with vast tunability, and introduce computational challenges. For applications such as the two-step solar thermochemical hydrogen (STCH) generation techniques, we demonstrate that using density functional theory (DFT) combined Metropolis Monte Carlo method (DFT-MC) efficiently sample possible cation configurations compositionally complex perovskite oxide (CCPO) materials, (La0.75Sr0.25)(Mn0.25Fe0.25Co0.25Al0.25)O3 an example. In presence of oxygen vacancies (VO), DFT-MC simulations reveal increase local site preference (short-range ordering), compared to more random mixing without VO. Co is found be redox-active element VO preferentially generated next due stretched Co-O bonds. A clear definition vacancy formation energy (Evf) proposed for CCPO ensemble structures evolved parallel from independent paths. By combining distribution Evf interactions into statistical model, nonstoichiometry (δ), under STCH thermal reduction oxidation conditions, predicted experiments. Similar experiments, δ used extract enthalpy entropy van't Hoff method, providing direct comparisons experimental results. This procedure provides full predictive workflow obtain ordering or fully structures, understand redox activity each element, predict thermodynamic properties CCPOs, screening design these materials at conditions.

Language: Английский

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Feasibility of continuous water and carbon dioxide splitting via a pressure-swing, isothermal redox cycle using iron aluminates

Chemical Engineering Journal, Journal Year: 2024, Volume and Issue: 497, P. 154791 - 154791

Published: Aug. 12, 2024

Language: Английский

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Artificial intelligence driven evolution of perovskite-based solar thermochemical systems for hydrogen production: a narrative review

Emergent Materials, Journal Year: 2024, Volume and Issue: unknown

Published: Aug. 16, 2024

Language: Английский

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