Ab initio design of Ca-decorated organic frameworks for high capacity molecular hydrogen storage with enhanced binding

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Ab initio calculations show that Ca can decorate organic linkers of metal-organic framework, MOF-5, with a binding energy of 1.25 eV. The Ca-decorated MOF-5 can store molecular hydrogen (H(2)) in both high gravimetric (4.6 wt %) and high volumetric (36 g/l) capacities. Even higher capacities (5.7 wt % and 45 g/l) can be obtained in a rationally designed covalent organic framework system, COF-alpha, with decorated Ca. Both density functional theory and second-order Moller-Plesset perturbation calculations show that the H(2) binding in these systems is significantly stronger than the van der Waals interactions, which is required for H(2) storage at near ambient conditions.
Publisher
AMER INST PHYSICS
Issue Date
2009-07
Language
English
Article Type
Article
Keywords

BASIS-SET CONVERGENCE; CARBON NANOTUBES; METAL CENTERS; H-2 STORAGE; ADSORPTION; SITES; ENERGY; TEMPERATURE; SURFACE; TI

Citation

APPLIED PHYSICS LETTERS, v.95, no.3

ISSN
0003-6951
DOI
10.1063/1.3182796
URI
http://hdl.handle.net/10203/97840
Appears in Collection
NT-Journal Papers(저널논문)
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