Enhanced Catalytic Performance of a Single-Atom Cu on Mo2C toward the CO2/CO Hydrogenation to Methanol: A First-Principles Study_dataset

Dataset of inputs and outputs concerning mechanisms, bader charge analysis, frequency analysis and model used in the study namely: Enhanced Catalytic Performance of a Single-Atom Cu on Mo2C toward the CO2/CO Hydrogenation to Methanol: A First-Principles Study published on Cat. Sci. Technol. (DOI: 10.1039/d4cy00703d).