TITLE

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

AUTHOR(S)
Sun, Y. Y.; Kyuho Lee; Yong-Hyun Kim; Zhang, S. B.
PUB. DATE
July 2009
SOURCE
Applied Physics Letters;7/20/2009, Vol. 95 Issue 3, p033109
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
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 (H2) 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-α, with decorated Ca. Both density functional theory and second-order Mo\ller–Plesset perturbation calculations show that the H2 binding in these systems is significantly stronger than the van der Waals interactions, which is required for H2 storage at near ambient conditions.
ACCESSION #
43398077

 

Related Articles

Share

Read the Article

Courtesy of VIRGINIA BEACH PUBLIC LIBRARY AND SYSTEM

Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics