Teitl: Pioneering simulations in electrochemistry: the frontiers in first principles modelling
Hawliau Mynediad: Gall data fod ar gael yn rhad ac am ddim yn amodol ar briodoli
Crewyr y Set Ddata o Brifysgol Caerdydd
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
DisgrifiadThis 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
Allweddeiriau
Density functional theory, Modified electrodes