DFT data for main-group and transition-metal dual-atom catalysts in CO2 electroreduction
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资源简介：
This dataset contains optimized structures, calculated energies, free-energy , HER-related data, and key computational input files for the DFT study of main-group and transition-metal dual-atom catalysts in CO2 electroreduction.
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Mendeley Data创建时间：
2026-04-17
