Molecular-dynamics Studies on Hydrogen Atoms in Nanostructured Graphite

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.

Keywords:

• Hydrogen
• Graphite
• Hybrid molecular dynamics simulation
• Carbon

Acknowledgements

We are grateful to Professor S. Ogata, for his valuable comments and discussions and to Professors A. Nakano, P. Vashishta and R.K. Kalia, for their useful discussions. This work was supported by the Research and Development for Applying Advanced Computational Science and Technology from the Japan Science and Technology Corporation (ACT-JST), the New Energy and Industrial Technology Development Organization (NEDO), and also by a Grant-in-Aid for Scientific Research from The Ministry of Education, Culture, Sports, Science and Technology, Japan.