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


Hawliau Mynediad: Gall data fod ar gael yn rhad ac am ddim yn amodol ar briodoli
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

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

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



Allweddeiriau

Density functional theory, Modified electrodes

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2018-15-05 am 13:43