Computational Investigation of the Lewis Acidity in Three- Dimensional and Corresponding Two-Dimensional Zeolites: UTL vs IPC-1P

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F14%3A10210821" target="_blank" >RIV/00216208:11310/14:10210821 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/14:00432433
Result on the web
<a href="http://pubs.acs.org/doi/pdf/10.1021/jp501089n" target="_blank" >http://pubs.acs.org/doi/pdf/10.1021/jp501089n</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp501089n" target="_blank" >10.1021/jp501089n</a>

Result language
angličtina
Original language name
Computational Investigation of the Lewis Acidity in Three- Dimensional and Corresponding Two-Dimensional Zeolites: UTL vs IPC-1P
Original language description
The adsorption and catalytic properties of three-dimensional zeolite UTL were investigated computationally along with properties of its two-dimensional analogue IPC-1P that can be obtained from UTL by a removal of D4R units. Adsorption properties and Lewis acidity of extra-framework Li+ sites were investigated for both two- and three-dimensional forms of UTL using the carbon monoxide as a probe molecule. The CO adsorption enthalpies, calculated with various dispersion-corrected DFT methods, including DFT/CC, DFT-D2, and vdW-DF2, and the CO stretching frequencies obtained with the v(CO)/r(CO) correlation method are compared for corresponding Li+ sites in 3D and 2D UTL zeolite. For the majority of framework Al positions the Li+ cation is preferably located in one of the channel wall sites and such sites remains unchanged upon the 3D -> 2D UTL transformation; consequently, the adsorption enthalpies become only slightly smaller in 2D UTL (less than 3 kJ mol(-1)) due to the missing part of
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/GBP106%2F12%2FG015" target="_blank" >GBP106/12/G015: Intelligent design of nanoporous adsorbents and catalysts</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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