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.

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