Molecular Insights into Adsorption and Diffusion Mechanism of N-Hexane in MFI Zeolites with Different Si-to-Al Ratios and Counterions

Molecular Insights into Adsorption and Diffusion Mechanism of N-Hexane in MFI Zeolites with Different Si-to-Al Ratios and Counterions

The effect of the silicon to aluminum ratio (SAR) and alkali metal cations on adsorption and diffusion properties of ZSM-5 and silicate-1 zeolites was investigated using n-hexane as the model probe via giant canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. A wide range of SAR wa...

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Bibliographic Details
Main Authors: Jian Zheng, Le Huang, Panpeng Wei, Qiang Li, Xiaolei Fan, Yucai Qin, Lijuan Song
Format: Article
Language:English
Published: MDPI AG 2022-01-01
Series:Catalysts
Subjects:
MFI zeolites
silicon to aluminum ratio (SAR)
n-hexane
adsorption
diffusion
alkali metal cations
Online Access:https://www.mdpi.com/2073-4344/12/2/144

Internet

https://www.mdpi.com/2073-4344/12/2/144

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