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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61388955:_____/13:00391724 RIV/61388963:_____/13:00391724

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GBP106%2F12%2FG015" target="_blank" >GBP106/12/G015: Vývoj nových nanoporézních adsorbentů a katalyzátorů</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Catalysis Today

ISSN

0920-5861

e-ISSN

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Svazek periodika

204

Číslo periodika v rámci svazku

15 April

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

15-21

Kód UT WoS článku

000314825900004

EID výsledku v databázi Scopus

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