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 SiO2/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 - 2005
Externally publishedYes
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
Country/TerritoryUnited States
CitySan Francisco, CA
Period7/17/057/22/05

All Science Journal Classification (ASJC) codes

  • General Engineering

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