Computational study of hydrogen storage in organometallic compounds.
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.
Weck
Philippe F
PF
Department of Chemistry, University of Nevada Las Vegas, Las Vegas, Nevada 89154, USA. weckp@unlv.nevada.edu
Dhilip Kumar
T J
TJ
Kim
Eunja
E
Balakrishnan
Naduvalath
N