Hydrogen storage by physisorption on nanostructured graphite plateletsElectronic supplementary information (ESI) available: Fig. 1S: Potential energy surface of H2 parallel to benzene at the MP2 level. See http://www.rsc.org/suppdata/cp/b3/b316209e/
- 4 February 2004
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Physical Chemistry Chemical Physics
- Vol. 6 (5) , 980-984
- https://doi.org/10.1039/b316209e
Abstract
The physisorption energy of molecular hydrogen (H2) on flat carbon nanoparticles (graphitic platelets) and polycyclic aromatic hydrocarbons (PAHs) is determined to be attractive between 3.5 and 7.2 kJ mol−1, depending on the orientation of H2 and on the particle size. Entropy, estimated from experimental data, reduces the interaction energy by 3.4 kJ mol−1 at room temperature. Therefore, nanostructured graphitic platelets might be suitable for hydrogen storage. Computations have been carried out for PAHs from benzene to coronene using second order Møller–Plesset (MP2) theory at the basis set limit, and the results are extrapolated to graphene layers.This publication has 3 references indexed in Scilit:
- First principles studies for the dissociative adsorption of H2 on grapheneJournal of Applied Physics, 2003
- Physisorption of Molecular Hydrogen on Polycyclic Aromatic Hydrocarbons: A Theoretical StudyThe Journal of Physical Chemistry B, 2002
- Ab Initio Investigation of Physisorption of Molecular Hydrogen on Planar and Curved GraphenesThe Journal of Physical Chemistry B, 2001