A First-Principles Investigation of Goldene for Enhanced Hydrogen Evolution Reaction

This repository contains the DFT computational data and analysis scripts associated with the study of hydrogen adsorption on pristine, mono-vacant, and thiol-functionalized goldene. The dataset includes DFT input files, optimized structures, calculated energies, and related computational data for the investigated goldene systems and hydrogen adsorption configurations. The repository also provides some scripts for processing and analyzing the DFT results and extracting relevant properties discussed in the study. These data and scripts are provided to support the reproducibility and further analysis of the reported results.