Discovery of materials for solar thermochemical hydrogen combining machine learning, computational chemistry, experiments and system simulations

Discovery of materials for solar thermochemical hydrogen combining machine learning, computational chemistry, experiments and system simulations

Abstract This study integrates first-principles calculations, computational chemistry, system simulations, experiments, and machine learning to identify redox perovskite oxides for solar thermochemical hydrogen production. Using two random forest regressions and one classification model, the approac...

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Main Authors: Jonathan Perry, Laura Molina, Alberto de la Calle, Raul Peño, Timothy W. Jones, M. Verónica Ganduglia-Pirovano, Silvia Jiménez-Fernández, Scott W. Donne, Juan M. Coronado, Alicia Bayon
Format: Article
Language:English
Published: Nature Portfolio 2025-08-01
Series:npj Computational Materials
Online Access:https://doi.org/10.1038/s41524-025-01726-y
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https://doi.org/10.1038/s41524-025-01726-y

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