Large-scale quantum chemical molecular dynamics simulations on the formation dynamics of hydrogen by the chemical reactions of water

Momoji Kubo, Yumiko Sasaki, Keiko Chiba, Pei Qiang, Abdul Rajjak, Hideyuki Tsuboi, Michihisa Koyama, Ewa Broclawik, Kazuyoshi Akutsu, Masahiro Hirota, Masayoshi Kitada, Hajime Hirata, Akira Miyamoto

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    2 Citations (Scopus)

    Abstract

    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 SiO 2 /Si interface is more active site for the hydrogen generation.

    Original languageEnglish
    Title of host publicationProceedings of the ASME Summer Heat Transfer Conference, HT 2005
    Pages261-263
    Number of pages3
    DOIs
    Publication statusPublished - Dec 1 2005
    Event2005 ASME Summer Heat Transfer Conference, HT 2005 - San Francisco, CA, United States
    Duration: Jul 17 2005Jul 22 2005

    Publication series

    NameProceedings of the ASME Summer Heat Transfer Conference
    Volume1

    Other

    Other2005 ASME Summer Heat Transfer Conference, HT 2005
    CountryUnited States
    CitySan Francisco, CA
    Period7/17/057/22/05

    All Science Journal Classification (ASJC) codes

    • Engineering(all)

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