The molecular dynamics (MD) method was applied to investigate a chemical vapor deposition process on the ZSM-5(010) surface. Si(OH)4 molecules were placed on the ZSM-5(010) surface, and MD simulation was performed for 12 ps. We observed the formation and evaporation of H2O molecules over the ZSM-5(010) surface. It indicates that the surface chemical reactions such as Si(OH)4 + HO-[ZSM-5] → Si(OH)3-O-[ZSM-5] + H2O, Si(OH)3-O-[ZSM-5] + Si(OH)3-O-[ZSM-5] → [ZSM-5]-O-Si(OH)2-O-Si(OH)2-O-[ZSM-5] + H2O and others, take place during the MD simulation. The formation of new Si-O-Si bonds was also observed on the surface, indicating the crystal growth of the ZSM-5(010) surface. Moreover, the constructed SiO2 layer was not amorphous, but inherited the ZSM-5 structure, keeping the 10-membered ring and (010) oriented configuration. Hence, we confirmed that the MD method was effective for reproducing and investigating the chemical vapor deposition process on zeolite surfaces on an atomic scale.
|ジャーナル||Journal of Physical Chemistry B|
|出版ステータス||Published - 1999 12 1|
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films
- Materials Chemistry