Dataset

Supplementary material for "Unlocking Hydrogen’s Potential: Prediction of Adsorption in Metal-Organic Frameworks for Sustainable Energy Storage"

The data that support the findings of the article "Unlocking Hydrogen’s Potential: Prediction of Adsorption in Metal-Organic Frameworks for Sustainable Energy Storage". The dataset includes all adsorption data obtained from GCMC simulations and from classical DFT calculations ("data") for each investigated porous material. Furthermore, the dataset contains the CIF files of [Zn(bdc)ted]0.5, MOF-5, CuBTC, and ZIF-8. Force field and input files for RASPA-code are given in the folder "raspa_files". All data can be presented in a jupyter notebook.

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Chemical Info

Data and Resources

Supplementary material for "Unlocking...HTML
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Metadata Information

Field	Value
DOI	https://doi.org/10.18419/DARUS-5103
License URL
Source	https://doi.org/10.18419/DARUS-5103
Version
Author	Thiele, Nadine, Stierle, Rolf, Menzel, Tim, Spera, Marcelle, Gross, Joachim
Maintainer	DaRUS
Language	English
MetadataPublished
Related Molecule

Field	Value
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Data-Source Molecule ID	Data-Source





The data in this table is sourced from UniChem at EBI.