Teitl: Interaction of H2O with the platinum Pt (001), (011) and (111) surfaces: a density functional theory study with long-range dispersion corrections - data

Dyfyniad
Ungerer MJ, Santos-Carballal D, Cadi-Essadek A, et al. (2019). Interaction of H2O with the platinum Pt (001), (011) and (111) surfaces: a density functional theory study with long-range dispersion corrections - data. Cardiff University. http://doi.org/10.17035/d.2019.0068143277


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: 2019
Dyddiad dechrau creu'r data: 01.08.2017
Dyddiad gorffen creu'r data: 26.06.2019
Math o ddata: ,
Fformat y data: .xlsx
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
DOI: 10.17035/d.2019.0068143277

Disgrifiad

Density functional theory (DFT) calculations were used with long-range dispersion corrections to study the interaction of H2O 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 H2O is not yet fully understood. The work involved studying the surface energies of the mayor Pt surfaces, adsorption energy for H2O on the surfaces, the thermodynamic effect of H2O on Pt and the changes in Pt. The data described here are ASCII files containing the data for the atomic charges and displacements for the pristine surfaces, as well as the H2O adsorbed surfaces. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).

Research results based upon these data are published at http://doi.org/10.1021/acs.jpcc.9b06136



Allweddeiriau

Adsorption, Density functional calculations, Density functional theory, platinum, Water

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2019-11-11 am 12:02