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


Citation
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



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: 2020

Coverage start date: 01/04/2020

Coverage end date: 03/04/2020

Data format: xlsx

Software Required: The .xlsx file can be viewed with Microsoft Excel or free programs such as OpenOffice or LibreOffice

Estimated total storage size of dataset: Less than 100 megabytes

Number of Files In Dataset: 1

DOI : 10.17035/d.2020.0104938086

DOI URL: http://doi.org/10.17035/d.2020.0104938086


Description

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)

Research results based upon these data are published at https://doi.org/10.1098/rsta.2020.0056


Keywords

Green Chemistry

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Last updated on 2021-16-04 at 10:51