Hydrogen storage in carbon nanoscrolls: An atomistic molecular dynamics study

We report molecular dynamics results on the hydrogen uptake in carbon nanoscrolls (CNs), CNs are formed from helically wrapped graphite layers. We observed that at low temperatures significant H-2 storage is possible, but at higher temperatures thermal energies drastically reduce this capacity. Only a small fraction of hydrogen is adsorbed between scroll layers. Using temperature as the sorption/desorption variable we have observed that hydrogen can be released from the CN by temperature increase and can be readsorbed when the system is cooled. Higher capacities are expected if the CNs interlayer spacings are increased, making them an attractive nanostructure for H, storage having fast kinetics for charge/discharge. (C) 2007 Elsevier B.V. All rights reserved.