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

Journal Article · Thu Jan 01 04:00:00 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 Laboratory (NREL), Golden, CO.
• Sponsoring Organization: USDOE
• DOE Contract Number: AC36-08GO28308
• OSTI ID: 1021204
• Journal Information: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 3, 2009 Vol. 95; ISSN APPLAB; ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

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