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