This dataset contains XYZ files relating to glycerol oxidation on Pt(111) with experimentally relevant oxide/hydroxide overlayers mol: contains the optimized solution phase molecules surf: contains the optimized Pt(111) surfaces, the bare Pt(111) surface, with a 3OH +2O overlayer, and a 2/3 oxide monolayer ads: contains the optimized adsorbed structures divided into 3 subdirectories: Pt, Pt6O, Pt3OH2O files are labelled in the following format: surf_mol_opt.xyz or surf_intermediate_opt.xyz. ex: Pt_DHA_opt.xyz is the optimized structure of DHA adsorbed on a bare Pt(111) surface Pt_DHA_1_opt.xyz is an optimized intermediate leading to DHA adsorbed on the Pt(111) surface

2024