10.17035/D.2020.0102392045
Interaction of SO2 with the Platinum (001), (011) and (111) Surfaces: A DFT Study - data
Ungerer, Marietjie J
Cardiff University
North-West University
Santos-Carballal, David
Cardiff University
University of Leeds
Cadi-Essadek, Abdelaziz
Cardiff University
c
van Sittert, Cornelia G C E
North-West University
de Leeuw, Nora H
Cardiff University
University of Leeds
Utrecht University
Cardiff University
2020
Density functional theory (DFT) calculations of atomic charges and displacements.
Catalyst Surface Reactivity
Heterogeneous Catalysis
Platinum Catalysts
Absorption
Molecule-Surface Interactions
Surface - Morphology
10.3390/catal10050558
>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).
English
<100MB
.xlsx
1.0
Engineering and Physical Sciences Research Council (EPSRC)
https://ror.org/0439y7842
EP/K016288/1
Energy Materials: Computational Solutions
Engineering and Physical Sciences Research Council (EPSRC)
https://ror.org/0439y7842
EP/K009567/1
Integrated Computational Solutions for Catalysis
Economic and Social Research Council (EPSRC)
https://ror.org/03n0ht308
ES/N013867/1
Computational Catalysis: a sustainable UK-South Africa partnership in high performance computing