Effects of sulfur on dehydrogenation of methylcyclohexane over platinum catalysts

This dataset is for the following publication:

Zaar, F.; Posada-Borbón, A.; Grönbeck, H. Effects of sulfur on dehydrogenation of methylcyclohexane over platinum catalysts, Catal. Sci. Technol. (2026). https://doi.org/10.1039/d6cy00183a

It includes vasprun.xml files (and, when relevant, AECCAR0, AECCAR2, CHGCAR, DOSCAR and PROCAR files) for:    • adsorption of CO, sulfur, toluene and methylcyclohexane on Pt surfaces    • charge densities of sulfur-modified Pt surfaces    • convergence testing    • demehydrogenation of methylcyclohexande and demthylation of toluene over Pt    • density of states of sulfur-modified Pt surfaces    • gas phase atoms and reaction intermediates    • pristine Pt surfaces    • nudged elastic band trajectories for demethylation of toluene over Pt    • vibrational modes of CO on Pt surfaces

The following naming conventions are used:    • Gas phase, pristine surfaces:      [surface/molecule]_[calculation type]_[run number].[filetype]    • Convergence:      [surface/bulk]_[kpoints]_[cutoff energy]_[smearing]_[lattice constant]_[opt: slab size]_[calculation type]_[run number].[filetype]    • Adsorption, demethylation, charge densities, density of states, vibrational modes:      [surface]-[adsorbate(s)]_[init adsorption site(s)]_[opt: pristine surface calc id]_[calc id]_[calc type]_[run number].[filetype]    • Transition states:      [surface]-[adsorbate(s)]_[init adsorption site(s)]_[pristine surface calc id]_[calc id]_[trajectory number]_[calc type]_[run number].[filetype]      Adsorption sites are numbered and ordered by adsorbate. Charge density calculations are divided into adsorbate (charge-ads), modified surface (charge-mod) and pristine surface (charge-prist).