Biomass HDO Catalysts Innovation from Atomistic Activity Predictors - data

This dataset was produced un course of a density functional theory (DFT) study exploring the relationship between twelve transition metals (TMs) properties, as catalysts, and their affinity for hydrogen and oxygen, as key species in the valorisation of biomass. The Excel file (.xlsx) contains the hydrogen and oxygen adsorption energies (in eV), and different transition properties such as surface energy (in J m-2), work function, d-band width, centre (in Å)