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.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry