Lithium-Doped 3D Covalent Organic Frameworks: High-Capacity Hydrogen Storage Materials
نویسندگان
چکیده
منابع مشابه
Lithium-doped 3D covalent organic frameworks: high-capacity hydrogen storage materials.
Quick on the uptake: A multiscale theoretical method predicts that the gravimetric adsorption capacities of H(2) in Li-doped covalent organic frameworks based on the building blocks shown (Li violet, H white, B pink, C green, O red, Si yellow) can reach nearly 7 % at T=298 K and p=100 bar, suggesting that these Li-doped materials are promising adsorbents for hydrogen storage.
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Applying density functional theory (DFT) calculations, we have designed fullerenes (C20, C24, C26, C28, C30, C36, C60 and C70) intercalated phthalocyanine covalent organic frameworks (Cn-Pc-PBBA COFs). First principles molecular dynamics (MD) simulations showed that the structures of Cn-Pc-PBBA COFs are stable at room temperature and even at higher temperature (500 K). The interlayer distance o...
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ژورنال
عنوان ژورنال: Angewandte Chemie International Edition
سال: 2009
ISSN: 1433-7851,1521-3773
DOI: 10.1002/anie.200900960