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


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

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 Type: ,
Data format: .xlsx
Estimated total storage size of dataset: Less than 100 megabytes
DOI: 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



Keywords

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

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Last updated on 2019-11-11 at 12:02