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Lithium-Doped 3D Covalent Organic Frameworks: High-Capacity Hydrogen Storage Materials

โœ Scribed by Dapeng Cao; Jianhui Lan; Wenchuan Wang; Berend Smit

Book ID
102728293
Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
508 KB
Volume
48
Category
Article
ISSN
0044-8249

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Lithium-Doped 3D Covalent Organic Framew
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## Abstract **Eine mehrskalige theoretische Methode** sagt voraus, dass die gravimetrischen Adsorptionskapazitรคten von H~2~ in lithiumdotierten kovalenten organischen Gerรผsten auf Basis der gezeigten Bausteine (Liโ€…violett, Hโ€…weiรŸ, Bโ€…pink, Cโ€…grรผn, Oโ€…rot, Siโ€…gelb) bei __T__=298โ€…K und __p__=100โ€…bar fa

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We report the H2 uptake properties of six covalent organic frameworks (COFs) from first-principles-based grand canonical Monte-Carlo simulations. The predicted H2 adsorption isotherm is in excellent agreement with the only available experimental result (3.3 vs 3.4 wt % at 50 bar and 77 K for COF-5),