Data · dataset · 2025
Supplementary material for "Unlocking Hydrogen’s Potential: Prediction of Adsorption in Metal-Organic Frameworks for Sustainable Energy Storage"
Listed in DaRUS
The data that support the findings of the article "Unlocking Hydrogen’s Potential: Prediction of Adsorption in Metal-Organic Frameworks for Sustainable Energy Storage".
Description
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. We recommend viewing the data by choosing the option "Tree".
Links
Where it is published
- Dataverse dataset page darus.uni-stuttgart.de/dataset.xhtml?persistentId=doi%3A10.18419%2FDARUS-5103 ↗
landing page · from darus uni stuttgart de
- DOI doi.org/10.18419/darus-5103 ↗
DOI / persistent id · from darus uni stuttgart de
Catalogue records · 1
- Dataverse API darus.uni-stuttgart.de/api/datasets/:persistentId/?persistentId=doi%3A10.18419%2FDARU… ↗
metadata API · from darus uni stuttgart de
Topics
- Stated by source
- Chemistry · Engineering · Physics
- From keywords
- Chemistry · Engineering · Physics
- Inferred from text
- Computational chemistry 77% · Density functional theory 65%
Provenance · 1 source records, 14 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DaRUS | doi:10.18419/DARUS-5103 | 10 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:field:340701 | enrichment · darus uni stuttgart de | taxonomy-embedding@1.1.0 | title+keywords+description (77%) |
| concepts[field].dataverse_subject:chemistry | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].dataverse_subject:engineering | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].dataverse_subject:physics | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].local:field:engineering | mapping · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].local:field:physics | mapping · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[method].local:method:dft | enrichment · darus uni stuttgart de | keyword-concept-rules@1.0.0 | title+description (65%) |
| created_date | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | |
| description | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /description |
| publication_date | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | |
| title | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /name |
| updated_date | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | |
| version_label | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 |