Teitl: Biomass HDO Catalysts Innovation from Atomistic Activity Predictors - data

Dyfyniad
Morteo-Flores F, Engel J, Roldan A (2020). Biomass HDO Catalysts Innovation from Atomistic Activity Predictors - data. Cardiff University. http://doi.org/10.17035/d.2020.0104938086


Hawliau Mynediad: Darperir Data dan drwydded Creative Commons Attribution (CC BY 4.0)
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: 2020
Dyddiad dechrau creu'r data: 01.04.2020
Dyddiad gorffen creu'r data: 03.04.2020
Fformat y data: xlsx
Meddalwedd ofynnol: The .xlsx file can be viewed with Microsoft Excel or free programs such as OpenOffice or LibreOffice
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
Nifer y ffeiliau yn y set ddata: 1
DOI: 10.17035/d.2020.0104938086

Disgrifiad

This dataset was produced un course of a density functional theory (DFT) study exploring the relationship between twelve transition metals (TMs) properties, as catalysts, and their affinity for hydrogen and oxygen, as key species in the valorisation of biomass. The Excel file (.xlsx) contains the hydrogen and oxygen adsorption energies (in eV), and different transition properties such as surface energy (in J m-2), work function, d-band width, centre (in Å)


Allweddeiriau

Green Chemistry

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2020-16-11 am 10:26