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