Behaviour of S, SO and SO3 on Pt (001), (011) and (111) surfaces: A DFT Study - data

Density functional theory (DFT) calculations were uasd with long-range dispersion corrections to study the interaction of S, SO and SO3 with Pt (001), (011), and (111) surfaces. Platinum is a noble metal that is widely used for the electro-catalytic production of H2, in the Hybrid Sulphur (HyS) cycle. However, during this cycle sulphur poisoning occurs and the process is not yet fully understood. The work involved studying the surface energies of the mayor Pt surfaces with 4 layers, adsorption energy for S, SO and SO3 on these surfaces and the changes in Pt. The data described here are Excel (.xlsx) files containing the data for the coordinates, atomic charges and displacements for the pristine surfaces, as well as the S, SO and SO32 adsorbed surfaces and their surface coverages. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).