Journal
MOLECULES
Volume 26, Issue 23, Pages -Publisher
MDPI
DOI: 10.3390/molecules26237296
Keywords
zeolite; silanol vacancy; Ti incorporation; MSE framework; DFT modeling
Funding
- NSF-Bulgaria [BG05M2OP001-1.001-0008]
- [KP-06-DO02/2 (K?-06-?O02/2)]
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Computational modeling based on Density Functional Theory was used to 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. The energetically favorable processes were identified, and an experimental identification method for the T atom position in Ti-MCM-68 zeolite was suggested. Adsorption modeling of hydrogen peroxide at the Ti center in the framework showed a preference for molecular adsorption over dissociative adsorption.
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 approach for experimental identification of the T atom position in Ti-MCM-68 zeolite via simulation of infrared spectra of pyridine and acetonitrile adsorption at Ti. The modeling of adsorption of hydrogen peroxide at Ti center in the framework has shown that the molecular adsorption was preferred over the dissociative adsorption by 20 to 40 kJ/mol in the presence or absence of neighboring T-atom vacancy, respectively.
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