title: Computational study of hydrogen storage in organometallic compounds.
abstract: The authors have performed a systematic computational study of the hydrogen storage capacity of model organometallic compounds consisting of Sc, Ti, and V transition metal atoms bound to CmHm rings (m=4-6). For all the complexes considered, the hydrogen storage capacity is limited by the 18-electron rule. The maximum retrievable H2 uptake predicted is 9.3 wt% using ScC4H4, slightly better than the 9.1 wt% hydrogen using TiC4H4, and much larger than the approximately 7 wt% hydrogen with VC4H4, where only four H2 molecules can be adsorbed. The kinetic stability of these hydrogen-covered organometallic complexes is reviewed in terms of the energy gap between the highest occupied and lowest unoccupied molecular orbitals and the strength and nature of successive H2 bindings.
authors.affiliation: Department of Chemistry, University of Nevada Las Vegas, Las Vegas, Nevada 89154, USA. weckp@unlv.nevada.edu
authors.forename: Philippe F
authors.initials: PF
authors.lastname: Weck
authors.forename: T J
authors.initials: TJ
authors.lastname: Dhilip Kumar
authors.forename: Eunja
authors.initials: E
authors.lastname: Kim
authors.forename: Naduvalath
authors.initials: N
authors.lastname: Balakrishnan