Theoretical investigation of layered zeolite frameworks: Interaction between IPC-1P layers derived from zeolite UTL

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F13%3A10133650" target="_blank" >RIV/00216208:11310/13:10133650 - isvavai.cz</a>
Alternative codes found
RIV/61388955:_____/13:00391724 RIV/61388963:_____/13:00391724
Result on the web
<a href="http://dx.doi.org/10.1016/j.cattod.2012.07.018" target="_blank" >http://dx.doi.org/10.1016/j.cattod.2012.07.018</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cattod.2012.07.018" target="_blank" >10.1016/j.cattod.2012.07.018</a>

Result language
angličtina
Original language name
Theoretical investigation of layered zeolite frameworks: Interaction between IPC-1P layers derived from zeolite UTL
Original language description
Interaction between layers of layered zeolite framework IPC-1P was investigated computationally. The inter-layer interaction is controlled by inter-layer hydrogen bonds formed between silanols on adjacent layers. Due to a relatively large concentration of surface silanols in IPC-1P the inter-layer hydrogen bonds account for about 80% of inter-layer interactions. Large number of possible arrangements of neighboring layers exist; the stability of individual arrangements depends primarily on the number ofinter-layer hydrogen bonds and their strength. The most stable structure is formed when silanol groups are all parallel with the ac plane and forming a hydrogen-bonded analogue of 10R channel along b direction. Several different arrangements were found with similar interaction energies (within 2.5 kJ mol(-1) per surface silanol). The reliability of computational methods was also investigated. The non-local vdW-DF2 exchange-correlation functional was found to give very accurate descriptio
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
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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