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).

Research results based upon these data are published at http://www.scielo.org.za/scielo.php?script=sci_arttext&pid=S0379-43502021000200008