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

DOI

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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Identifier
DOI https://doi.org/10.18419/DARUS-5103
Related Identifier IsSupplementTo https://doi.org/10.1016/j.ijhydene.2025.151562
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/DARUS-5103
Provenance
Creator Thiele, Nadine ORCID logo; Stierle, Rolf ORCID logo; Menzel, Tim; Spera, Marcelle ORCID logo; Gross, Joachim (ORCID: 0000-0001-8632-357X)
Publisher DaRUS
Contributor Thiele, Nadine; Gross, Joachim
Publication Year 2025
Funding Reference DFG 496559772 ; dtec.bw
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Thiele, Nadine (University of Stuttgart); Gross, Joachim (University of Stuttgart)
Representation
Resource Type Dataset
Format text/tab-separated-values; chemical/x-cif; text/plain; application/x-ipynb+json; text/x-python; application/octet-stream; application/pdf
Size 1827; 4489; 5374; 2736; 821; 2126; 5299; 2669; 7961; 5332; 616; 765; 583; 633; 531; 547; 307; 431; 619; 538; 781; 424; 568; 567; 34813; 167821; 7612; 315; 316; 601; 926; 759; 379355; 15412; 8134
Version 1.0
Discipline Chemical and Thermal Process Engineering; Chemistry; Construction Engineering and Architecture; Engineering; Engineering Sciences; Heat Energy Technology, Thermal Machines, Fluid Mechanics; Natural Sciences; Physics; Process Engineering, Technical Chemistry; Technical Thermodynamics; Thermal Engineering/Process Engineering