Chemical vapor deposition process on the ZSM-5(010) surface as investigated by molecular dynamics

The molecular dynamics (MD method was applied to investigate a chemical vap or jc pc,deposition process on the ZSM-5(010) surface. Si(OH)I molecules we re 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 ZS M-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)-O-[ZSM]-5] --> [ZSM-5]-O-Si(OH)(2)-O-Si(OH-O-[ZSM-5] + H2O and other s, 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, bu t inherited the ZSM-5 structure, keeping the 10-membered ring and (010) ori ented configuration. Hence, we confirmed that the the ID method was effecti ve for reproducing and investigating the chemical vapor deposition process on zeolite surfaces on an atomic scale.