/Adsorption_Energy_Calculations

This repository includes output files of conducting DFT calculations for some organic small molecules on pure Pd(111), B2-CuPd-Cu, B2-CuPd-Pd and B2-CuPd@Pd catalysts.

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Adsorption_Energy_Calculations_by_DFT_Calculation

This repository includes output files of conducting DFT calculations for some organic small molecules including nitrobenzene and benzaldehyde on pure Pd(111), B2-CuPd-Cu, B2-CuPd-Pd and B2-CuPd@Pd catalysts.