Title: Mechanistic study of the hydrazine decomposition on Ir(111) - data
Citation
Lu X, Francis S, Motta D, et al. (2020). Mechanistic study of the hydrazine decomposition on Ir(111) - data. Cardiff University. https://doi.org/10.17035/d.2019.0087115515
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
Cardiff University Dataset Creators
Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2020
Coverage start date: 01/11/2019
Coverage end date: 01/11/2020
Data format: .xlsx, .docx
Software Required: Office.
Estimated total storage size of dataset: Less than 100 megabytes
Number of Files In Dataset: 5
DOI : 10.17035/d.2019.0087115515
DOI URL: http://doi.org/10.17035/d.2019.0087115515
The 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
Description
Keywords
Density functional theory, Hydrogen, Hydrogen production, Surface science
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