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

DOI URL: http://doi.org/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

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