Electronic and surface energies supporting the article "Hydrogen adsorption for Transition Metal Carbides: A DFT Study"

The data describes the interaction between molecular hydrogen and the low-index surfaces of four transition metal carbides, specifically TiC, VC, ZrC and NbC. The Excel file which constitutes the dataset reports the electronic energy of slab models of the aforementioned carbides as pristine and hydrogenated surfaces. The models are represent 2x2x3 supercells of the respective bulk materials but along the (001), (011) and (111) planes, the latter of which presenting both the carbon- and metal-terminated surface. Each of the 16 surfaces (4 carbides times 4 surfaces) is investigated after the interaction with 0, 2, 4, 8 and 16 hydrogen atoms. For each of these systems, the electronic energies of the individual slab models, the adsorption energies of the hydrogen per atom and the surface energies as a function of the chemical potential of H2 are reported.