Dataset from J. Am. Chem. Soc. paper: O2 Reduction Stimulates Adatom Generation on Cu(111) Catalyzing Hydrogen Evolution

Dataset from J. Am. Chem. Soc. paper: O2 Reduction Stimulates Adatom Generation on Cu(111) Catalyzing Hydrogen Evolution ensemble_gcga.zipASE databases of sampled structures from unconstrained and constrained GCGA searches, of H-covered and OH-covered Cu(111) with different surfaces Cu configurations. ensemble_ORR.zipASE databases of OH and OOH adsorption configurations from one-shot GCGO searches on pristine or roughened hydridic Cu(111) gcdft.zipraw ouputs of GCDFT calculations sgmd.zipraw outputs of slow-growth MD simulations GCGA searches and GCDFT calculations are performed using the workflow in the GOCIA package (PCCP, 2025, 27, 696-706, code at https://github.com/zishengz/gocia)