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

DOI URL: http://doi.org/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 2020-17-08 at 08:21