Title: Behaviour of S, SO and SO3 on Pt (001), (011) and (111) surfaces: A DFT Study - data


Citation
Ungerer MJ, van Sittert CGCE, de Leeuw NH (2021). Behaviour of S, SO and SO3 on Pt (001), (011) and (111) surfaces: A DFT Study - data. Cardiff University. http://doi.org/10.17035/d.2021.0126222709



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


Cardiff University Dataset Creators


Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2021

Coverage start date: 01/02/2019

Coverage end date: 16/12/2020

Data format: .xlsx

Estimated total storage size of dataset: Less than 100 megabytes

Number of Files In Dataset: 1

DOI : 10.17035/d.2021.0126222709

DOI URL: http://doi.org/10.17035/d.2021.0126222709


Description

Density functional theory (DFT) calculations were uasd with long-range dispersion corrections to study the interaction of S, SO and SO3 with Pt (001), (011), and (111) surfaces. Platinum is a noble metal that is widely used for the electro-catalytic production of H2, in the Hybrid Sulphur (HyS) cycle. However, during this cycle sulphur poisoning occurs and the process is not yet fully understood. The work involved studying the surface energies of the mayor Pt surfaces with 4 layers, adsorption energy for S, SO and SO3 on these surfaces and the changes in Pt. The data described here are Excel (.xlsx) files containing the data for the coordinates, atomic charges and displacements for the pristine surfaces, as well as the S, SO and SO3 adsorbed surfaces and their surface coverages. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).

Research results based upon these data are published at https://doi.org/10.1063/5.0043501


Keywords

Density functional theory, Hydrogen production, platinum, sulfur

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Last updated on 2021-06-09 at 11:42