Defect Formation, T-Atom Substitution and Adsorption of Guest Molecules in MSE-Type Zeolite Framewor...
Defect Formation, T-Atom Substitution and Adsorption of Guest Molecules in MSE-Type Zeolite Framework—DFT Modeling
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Switzerland: MDPI AG
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English
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Switzerland: MDPI AG
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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 favorable by more than 100 kJ/mol. We suggested an appro...
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Defect Formation, T-Atom Substitution and Adsorption of Guest Molecules in MSE-Type Zeolite Framework—DFT Modeling
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TN_cdi_doaj_primary_oai_doaj_org_article_6cb4cee8e7ae43998c9ad6fe166479c2
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_doaj_primary_oai_doaj_org_article_6cb4cee8e7ae43998c9ad6fe166479c2
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ISSN
1420-3049
E-ISSN
1420-3049
DOI
10.3390/molecules26237296
