NDLI: Molecular dynamics simulation of ethene adsorption, polarization and diffusion in three kinds of zeolites

Content Provider	Springer Nature Link
Author	Fan, Jianfen Xiao, Heming Graaf, B. Njo, S. L.
Copyright Year	1999
Abstract	Molecular dynamics (MD) simulation was performed to study ethene adsorption, polarization and diffusion in orthorhombic and monoclinic MFI and H[Al]ZSM-5 at 300 K. The results show that the interaction between ethene molecule and orthorhombic MFI is the strongest. Ethene molecules possess relatively low energy in the lattice of orthorhombic MFI. The existence of Al and Brönsted H atoms in the framework of H[Al]ZSM-5 can lower the energy of adsorbed ethene molecules. At the edges of intersections of channels, especially those near Al sites, ethene molecules are polarized most. Ethene molecules prefer the locations at the centers of channel intersections. The diffusion coefficients of ethene in the lattices of orthorhombic, monoclinic MFI and H[AI]ZSM-5 are 2.7 × 10$^{-9}$, 2.1 × 1.6 × 10$^{-9}$ m$^{2}$·$^{-1}$, respectively. The infrared spectrum of ethene in the framework of H[Al]ZSM-5 shows five vibration peaks (v$_{10}$, v$_{7}$, v$_{12}$, v$_{11}$, and v$_{9}$), which is consistent with the experimental result.
Starting Page	598
Ending Page	601
Page Count	4
File Format	PDF
ISSN	10016538
Journal	Chinese Science Bulletin
Volume Number	44
Issue Number	7
e-ISSN	18619541
Language	English
Publisher	Science in China Press
Publisher Date	1999-01-01
Publisher Place	Beijing
Access Restriction	Subscribed
Subject Keyword	molecular dynamics simulation orthorhombic MFI monoclinic MFI H[Al]ZSM-5 ethene polarization diffusion Science Life Sciences Physics Chemistry/Food Science Earth Sciences Engineering
Content Type	Text
Resource Type	Article
Subject	Multidisciplinary

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