Publication Type
Journal
Journal Name
Langmuir
Publication Date
Page Numbers
15522 to 15529
Volume
114
Issue
36
Abstract
We present an efficient and accurate approach to investigate the adsorption of hydrogen molecules between graphite layers and in nanoporous carbons at room temperature and moderate pressures. The approach accurately reproduces previous, more computationally intensive, calculations on a model of expanded graphite. The theoretical hydrogen uptake in low density nanoporous carbons is calculated to be close to 0.5 wt% at 298K and 5 MPa. The isosteric heats of adsorption are predicted to be between 12 to 18 kJ/mol, for both the expanded graphite model and in model structures of nanoporous carbon. This is close to the adsorption energy range suitable for hydrogen storage.