Ab initio Design of Ca-Decorated Organic Frameworks for High Capacity Molecular Hydrogen Storage with Enhanced Binding

Journal Article · Thu Jan 01 00:00:00 EST 2009 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.3182796· OSTI ID:1021204

Sun, Y Y; Lee, K; Kim, Y H; Zhang, S B

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{sub 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{sub 2} binding in these systems is significantly stronger than the van der Waals interactions, which is required for H{sub 2} storage at near ambient conditions.

• Research Organization: National Renewable Energy Lab. (NREL), Golden, CO (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC36-08GO28308
• OSTI ID: 1021204
• Journal Information: Applied Physics Letters, Vol. 95, Issue 3, 2009; Related Information: Article No. 033109; ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

08 HYDROGEN
36 MATERIALS SCIENCE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BINDING ENERGY
CAPACITY
DESIGN
FUNCTIONALS
HYDROGEN
HYDROGEN STORAGE
STORAGE
AB INITIO CALCULATIONS
CALCIUM COMPOUNDS
DENSITY
FUNCTIONAL THEORY
Computational Sciences