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


Citation
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. https://doi.org/10.17035/d.2021.0133038780



Access Rights: Data is provided under a Creative Commons Attribution (CC BY 4.0) licence

Access Method: Click to email a request for this data to opendata@cardiff.ac.uk


Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2021

Data format: .xlsx

Software Required: Excel

Estimated total storage size of dataset: Less than 100 megabytes

Number of Files In Dataset: 1

DOI : 10.17035/d.2021.0133038780

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


Description

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

Research results based upon these data are published at https://doi.org/10.1039/D1CP01602D


Keywords

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

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Last updated on 2022-29-04 at 14:43