DFT data for main-group and transition-metal dual-atom catalysts in CO2 electroreduction

Published: 17 April 2026| Version 1 | DOI: 10.17632/7x5px9ktcn.1
Contributor:
Lin Cheng

Description

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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Computational Chemistry by Subject

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