Dataset of Prediction of graphene edge-adsorbed platinum single-atom catalyst structures for oxygen reduction via machine learning-enhanced first-principles calculations

This work examines single-atom platinum (Pt) stabilized on the graphene edge using the Global optimization with first-principles energy expression (GOFEE) code in order to determine active catalyst structures for the oxygen reduction reaction. 

This repository contains data related to the computational findings in the accompanying publication, namely, input files and structure files for result transparency and reproducibility.