Defect Formation, T-Atom Substitution and Adsorption of Guest Molecules in MSE-Type Zeolite Framework—DFT Modeling

Defect Formation, T-Atom Substitution and Adsorption of Guest Molecules in MSE-Type Zeolite Framework—DFT Modeling

We used computational modeling, based on Density Functional Theory, to help understand the preference for the formation of silanol nests and the substitution of Si by Ti or Al in different crystallographic positions of the MSE-type framework. All these processes were found to be energetically favora...

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Bibliographic Details
Main Authors: Petko St. Petkov, Kristina Simeonova, Iskra Z. Koleva, Hristiyan A. Aleksandrov, Yoshihiro Kubota, Satoshi Inagaki, Valentin Valtchev, Georgi N. Vayssilov
Format: Article
Language:English
Published: MDPI AG 2021-12-01
Series:Molecules
Subjects:
zeolite
silanol vacancy
Ti incorporation
MSE framework
DFT modeling
Online Access:https://www.mdpi.com/1420-3049/26/23/7296

Internet

https://www.mdpi.com/1420-3049/26/23/7296

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