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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Detalles Bibliográficos
Autores principales: Petkov, Petko St., Simeonova, Kristina, Koleva, Iskra Z., Aleksandrov, Hristiyan A., Kubota, Yoshihiro, Inagaki, Satoshi, Valtchev, Valentin, Vayssilov, Georgi N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8659101/
https://www.ncbi.nlm.nih.gov/pubmed/34885878
http://dx.doi.org/10.3390/molecules26237296

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8659101/
https://www.ncbi.nlm.nih.gov/pubmed/34885878
http://dx.doi.org/10.3390/molecules26237296

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