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Large-Scale Quantum Chemical Molecular Dynamics Simulations on the Formation Dynamics of Hydrogen by the Chemical Reactions of Water

[+] Author Affiliations
Momoji Kubo, Yumiko Sasaki, Keiko Chiba, Pei Qiang, Abdul Rajjak, Hideyuki Tsuboi, Michihisa Koyama, Ewa Broclawik, Akira Miyamoto

Tohoku University, Sendai, Japan

Kazuyoshi Akutsu, Masahiro Hirota, Masayoshi Kitada, Hajime Hirata

Honda R&D Company, Ltd., Haga, Tochigi, Japan

Paper No. HT2005-72132, pp. 261-263; 3 pages
  • ASME 2005 Summer Heat Transfer Conference collocated with the ASME 2005 Pacific Rim Technical Conference and Exhibition on Integration and Packaging of MEMS, NEMS, and Electronic Systems
  • Heat Transfer: Volume 1
  • San Francisco, California, USA, July 17–22, 2005
  • Conference Sponsors: Heat Transfer Division and Electronic and Photonic Packaging Division
  • ISBN: 0-7918-4731-4 | eISBN: 0-7918-3762-9
  • Copyright © 2005 by ASME


We have successfully simulated the chemical reaction dynamics of water molecules on various Si surfaces by using our new tight-binding quantum chemical molecular dynamics method. The formation dynamics of hydrogen molecules from water molecules on Si nano-particle was observed at 300 K. Especially, we found that the surface termination of Si nano-particle strongly influences the chemical reactions of water molecules and the non-terminated Si surface is the active site for the hydrogen generation. Moreover, we suggest that nano-space of the SiO2 /Si interface is more active site for the hydrogen generation.

Copyright © 2005 by ASME



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