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

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

Manylion y Set Ddata

Cyhoeddwr: Cardiff University

Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2018

Fformat y data: .xlsx

Meddalwedd ofynnol: Office 2016

Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit

Nifer y ffeiliau yn y set ddata: 1

DOI : 10.17035/d.2018.0045298414

DOI URL: http://doi.org/10.17035/d.2018.0045298414

Disgrifiad

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