High-Entropy Alloy Catalysts for CO₂ Hydrogenation
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https://zenodo.org/doi/10.5281/zenodo.17390822
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In this dataset possible elemental combinations (high entropy alloys with 5 elements) of the 25 first and second-row transition metals were systematically generated. A compositional constraint was applied, restricting individual metal loadings to a minimum of 10% and a total of 100%, ensuring realistic and synthetically feasible alloy configurations. From this design space, over 205 million alloy compositions were enumerated. For each candidate, relevant descriptors including weighted atomic radius, mixing entropy, electronegativity metrics, and valence electron concentration were computed using data-driven estimations
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2025-10-24
