Chemical vapor deposition process on the ZSM-5(1010) surface as investigated by molecular dynamics

Momoji Kubo, Yasunori Oumi, Hiromitsu Takaba, Abhijit Chatterjee, Akira Miyamoto

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9 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)1876-1880
Number of pages5
JournalJournal of Physical Chemistry B
Issue number11
Publication statusPublished - 1999 Dec 1

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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