Abstract
We have investigated the effect of crystallization on the desorption of hydrogen atoms from nanostructured graphite by carrying out the hybrid molecular-dynamics simulation on model systems. It is shown by our simulation that the bond between hydrogen and carbon atoms becomes weaker due to the recrystallization of the nanostructured graphite and that the hydrogen dimer is formed with increasing temperature. We have thus found one possible mechanism of the hydrogen desorption from the nanostructured graphite.
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