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

Dyfyniad
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


Hawliau Mynediad: Darperir Data dan drwydded Creative Commons Attribution (CC BY 4.0)
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2020
Dyddiad dechrau creu'r data: 01.06.2018
Dyddiad gorffen creu'r data: 30.11.2019
Fformat y data: .xlsx
Meddalwedd ofynnol: Excel or any document viewer
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
Nifer y ffeiliau yn y set ddata: 1
DOI: 10.17035/d.2020.0102392045

Disgrifiad

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



Allweddeiriau

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

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2020-05-06 am 13:56