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

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