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.
Volume Subject Area:
Theory and Fundamental Research
This content is only available via PDF.
Copyright © 2005
by ASME
You do not currently have access to this content.