Competitive Adsorption of H2O and SO2 on the Catalytic Platinum Surfaces: A Density Functional Theory Study - data

Density functional theory (DFT) calculations were uasd with long-range dispersion corrections to study the interaction of H2O and 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 both H2O and SO2 is not yet fully understood. The work involved studying the surface energies of the mayor Pt surfaces with 4 layers, adsorption energy for H2O and SO2 on these surfacesand the changes in Pt. The data described here is in Excel file with various tabs containing the data for the atomic charges and displacements for the pristine platinum surfaces, as well as the H2O and SO2 adsorbed surfaces. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).