A fast procedure for the estimation of the hydrogen storage capacity by cryoadsorption of metalorganic framework materials from their available porous properties
- In order to identify the best porous materials for the cryogenic physisorption of hydrogen, high-throughput calculations are performed starting, i.e., from the collected information in crystallographic databases. However, these calculations, like molecular simulations, require specific training and significant computational cost. Herein, a relatively simple procedure is proposed to estimate and compare hydrogen uptakes at 77 K and pressure values from 40 bar starting from the porous properties of MOF materials, without involving simulation tools. This procedure uses definitions for adsorption and considers the adsorbed phase as an incompressible fluid whose pressure-density change is that for the liquid phase at 19 K. For the 7000 structures from the CoRE MOF database, the average error of the predictions is only of 1% from reference values at 100 bar, with an SD of ±8%. This accuracy is lower than that from simulation tools, but involving lower computational cost and training.
Autor*innen: | José Antonio Villajos ColladoORCiD, Annett Zimathies, Carsten PrinzORCiD |
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Dokumenttyp: | Zeitschriftenartikel |
Veröffentlichungsform: | Verlagsliteratur |
Sprache: | Englisch |
Titel des übergeordneten Werkes (Englisch): | International journal of hydrogen energy |
Jahr der Erstveröffentlichung: | 2021 |
Organisationseinheit der BAM: | 1 Analytische Chemie; Referenzmaterialien |
1 Analytische Chemie; Referenzmaterialien / 1.4 Prozessanalytik | |
6 Materialchemie | |
6 Materialchemie / 6.3 Strukturanalytik | |
Herausgeber (Institution): | International Association for Hydrogen Energy |
Verlag: | Elsevier |
Verlagsort: | Oxford |
Jahrgang/Band: | 46 |
Erste Seite: | 29323 |
Letzte Seite: | 29331 |
DDC-Klassifikation: | Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Angewandte Physik |
Freie Schlagwörter: | Absolute adsorption; Hydrogen cryostorage; MOF databases; Metal-organic frameworks; Supercritical adsorption; Uptake estimation |
Themenfelder/Aktivitätsfelder der BAM: | Energie |
Energie / Wasserstoff | |
DOI: | 10.1016/j.ijhydene.2020.10.265 |
ISSN: | 0360-3199 |
Verfügbarkeit des Dokuments: | Datei im Netzwerk der BAM verfügbar ("Closed Access") |
Datum der Freischaltung: | 24.08.2021 |
Referierte Publikation: | Ja |
Datum der Eintragung als referierte Publikation: | 21.09.2021 |