Teitl: Data for: A Computational Study of the Properties of Pd, Cu and Zn Surfaces


Dyfyniad
Kabalan L, Kowalec I, Catlow CRA, et al. (2021). Data for: A Computational Study of the Properties of Pd, Cu and Zn Surfaces. Cardiff University. http://doi.org/10.17035/d.2021.0133038780



Nid yw'r data hwn ar gael ar hyn o bryd oherwydd: Bwriad i gyhoeddi canlyniadau prosiect

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: 2021

Fformat y data: .xlsx

Meddalwedd ofynnol: Excel

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

Nifer y ffeiliau yn y set ddata: 1

DOI : 10.17035/d.2021.0133038780

DOI URL: http://doi.org/10.17035/d.2021.0133038780


Disgrifiad

The dataset presented is associated with a computational investigation of the surface properties of Pd, Cu, and Zn metals, in order to gain insight for heterogeneous catalytic applications. We use density functional theory computational simulations to obtain materials properties that are subsequently analysed.

The dataset herein contains:

a) parameterisation of numerical settings for computation

b) the absolute energy used to determine relative energy differences


Allweddeiriau

copper, Density functional theory, Palladium, Surface Chemistry, Zinc

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2021-23-08 am 15:04