Teitl: Mechanistic study of the hydrazine decomposition on Ir(111) - data
Hawliau Mynediad: Darperir Data dan drwydded Creative Commons Attribution (CC BY 4.0)
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: 2020
Dyddiad dechrau creu'r data: 01.11.2019
Dyddiad gorffen creu'r data: 01.11.2020
Fformat y data: .xlsx, .docx
Meddalwedd ofynnol: Office.
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
Nifer y ffeiliau yn y set ddata: 5
DOI: 10.17035/d.2019.0087115515
DisgrifiadThe dataset contains the information regarding absolute energies (including exchange–correlation energy, and reaction energy) of all the structures as obtained from the VASP software package according to the set parameters described in the computational model section in the published paper. The data set contains also values derived from these absolute energies which led to the publication conclusions.
Research results based upon these data are published at http://doi.org/10.1039/c9cp06525c
Allweddeiriau
Density functional theory, Hydrogen, Hydrogen production, Surface science