Interaction of SO2 with the Platinum (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 SO2 with Pt (001), (011), and (111) surfaces. Platinum is a noble metal that is widely used for the electro-catalytic production of H2, which surface reactivity towards SO2 is not yet fully understood. The work involved studying the surface energies of the mayor Pt surfaces with 4 layers, adsorption energy for SO2 on these surfaces, the thermodynamic effect of SO2 on Pt and the changes in Pt. The data described here are Excel files containing the data for the atomic charges and displacements for the pristine surfaces, as well as the SO2 adsorbed surfaces. Benchmarking results with the pristine 6- and 8 layered surfaces and the adsorption of SO2 on these surfaces. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).