Name: Biomass HDO Catalysts Innovation from Atomistic Activity Predictors – data

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

DOI: 10.17035/d.2020.0104938086

Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/104938086?auxfun=&lang=en_GB

Resository: https://research.cardiff.ac.uk

Start date: 2020-04-01 00:00:00 UTC

End date:

Related Article: Biomass hydrodeoxygenation catalysts innovation from atomistic activity predictors

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