Interaction of SO2 with the Platinum (001), (011) and (111) Surfaces: A DFT Study - data

<p>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 <em>Ab-initio</em> Simulation Package (VASP).<br></p><p>Research results based upon these data are published at  https://doi.org/10.3390/catal10050558<br></p><p><br></p>