Hydrogen desorption from nanostructured graphite: ab initio molecular-dynamics studies.

ABSTRACT

We have carried out hybrid ab initio/classical molecular-dynamics simulations for the model system of hydrogen-adsorbed nanostructured graphite. We have investigated the effect of the recrystallization of the nanostructured graphite to the bonding states of hydrogen atoms at 1000 K and the desorption mechanism of the hydrogen dimer from the graphite at 2000 K. We have shown that the recrystallization weakens the bond between the hydrogen and the carbon atoms and the desorption of hydrogen atoms, as the hydrogen dimer occurs at 2000 K.