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 Moller–Plesset (MP2) theory at the basis set limit, and the results are extrapolated to graphene layers.
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