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

Citation
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. https://doi.org/10.17035/d.2019.0068143277

Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2019

Coverage start date: 01/08/2017

Coverage end date: 26/06/2019

Data format: .xlsx

Estimated total storage size of dataset: Less than 100 megabytes

DOI : 10.17035/d.2019.0068143277

DOI URL: http://doi.org/10.17035/d.2019.0068143277

Description

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