Investigation of corannulene as molecular system for hydrogen storage

Ab initio calculations using Moller-Plesset perturbation theory were used to model hydrogen molecule interactions with either monomer or dimeric corannulene molecular systems. Besides neutral molecular systems consisting of corannulene, the effect of doping corannulene with lithium was studied. Lithium doping usually increased the dipole moment of the molecular system and provides extra electropositive sites for interaction with molecular hydrogen since there is electron transfer from the lithium to the corannulene ring. Molecular dynamics (MD) calculations demonstrated the reversibility of hydrogen storage in corannulene at room temperature and at pressures of ≈ 100 bar. The MD results suggested that spacing between rings is an important parameter to control for hydrogen storage. This is an abstract of a paper presented at the AIChE Annual Meeting and Fall Showcase (Cincinnati, OH 1/04/2005).