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

Citation
Ungerer MJ, Santos-Carballal D, Cadi-Essadek A, et al. (2020). Interaction of SO2 with the Platinum (001), (011) and (111) Surfaces: A DFT Study - data. Cardiff University. http://doi.org/10.17035/d.2020.0102392045


Access Rights: Data is provided under a Creative Commons Attribution (CC BY 4.0) licence
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2020
Coverage start date: 01/06/2018
Coverage end date: 30/11/2019
Data format: .xlsx
Software Required: Excel or any document viewer
Estimated total storage size of dataset: Less than 100 megabytes
Number of Files In Dataset: 1
DOI: 10.17035/d.2020.0102392045

Description

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).

Research results based upon these data are published at  https://doi.org/10.3390/catal10050558



Keywords

Adsorption, Density functional calculations, Density functional theory, platinum, sulfur, Sulfur functional groups, Surface Chemistry

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Last updated on 2020-05-06 at 13:56