Title: Pioneering simulations in electrochemistry: the frontiers in first principles modelling

Citation
Roldan A (2018). Pioneering simulations in electrochemistry: the frontiers in first principles modelling. Cardiff University. http://doi.org/10.17035/d.2018.0045298414


Access Rights: Data can be made freely available subject to attribution
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Cardiff University Dataset Creators

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2018
Data format: .xlsx
Software Required: Office 2016
Estimated total storage size of dataset: Less than 100 megabytes
Number of Files In Dataset: 1
DOI: 10.17035/d.2018.0045298414

Description

This DataSet contains information regarding the interaction of water molecules with metallic surfaces. In particular, we have reported the adsorption energy of a monolayer of water molecules on fcc metals: Au, Ag, Cu, Pt, Pd, Ni. The dataset contains also the work-function values for naked, polarisable salvation continuum model (PCM), single and double water layer together with the  PCM. It is compared with standard metal standard reduction potentials.

research results using these data are published at https://doi.org/10.1016/j.coelec.2018.03.013



Keywords

Density functional theory, Modified electrodes

Related Projects

Last updated on 2018-15-05 at 13:43