Theoretical investigation of layered zeolites with MWW topology: MCM-22P vs. MCM-56

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F14%3A10210801" target="_blank" >RIV/00216208:11310/14:10210801 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388955:_____/14:00430382 RIV/61388963:_____/14:00430382

Výsledek na webu

<a href="http://pubs.rsc.org/en/content/articlepdf/2014/dt/c4dt00414k" target="_blank" >http://pubs.rsc.org/en/content/articlepdf/2014/dt/c4dt00414k</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/C4DT00414K" target="_blank" >10.1039/C4DT00414K</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical investigation of layered zeolites with MWW topology: MCM-22P vs. MCM-56

Popis výsledku v původním jazyce

The inter-layer interactions and the possible arrangements of MWW-type layers were investigated computationally at the non-local density functional theory level. Powder XRD patterns were simulated for structures obtained computationally and compared withexperimental data. The MCM-22P material corresponds to the layers bound with relatively strong hydrogen bonds between surface silanol groups that is an energetically preferred structure in the presence of a structure directing agent (hexamethyleneimine). The powder XRD pattern of MCM-56 is best matched for relatively disordered (in the ab plane) MWW layers that are partially condensed. The appearance of the powder XRD pattern in the 2 theta range of 7.5-10 degrees depends on the extent of interlayer condensation. The combination of density functional investigation of interactions between MWW layers together with simulation of powder XRD patterns brings atomistic insight into the inter-layer arrangement and better understanding of the e

Název v anglickém jazyce

Theoretical investigation of layered zeolites with MWW topology: MCM-22P vs. MCM-56

Popis výsledku anglicky

The inter-layer interactions and the possible arrangements of MWW-type layers were investigated computationally at the non-local density functional theory level. Powder XRD patterns were simulated for structures obtained computationally and compared withexperimental data. The MCM-22P material corresponds to the layers bound with relatively strong hydrogen bonds between surface silanol groups that is an energetically preferred structure in the presence of a structure directing agent (hexamethyleneimine). The powder XRD pattern of MCM-56 is best matched for relatively disordered (in the ab plane) MWW layers that are partially condensed. The appearance of the powder XRD pattern in the 2 theta range of 7.5-10 degrees depends on the extent of interlayer condensation. The combination of density functional investigation of interactions between MWW layers together with simulation of powder XRD patterns brings atomistic insight into the inter-layer arrangement and better understanding of the e

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

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Dalton Transactions

ISSN

1477-9226

e-ISSN

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Svazek periodika

43

Číslo periodika v rámci svazku

27

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

8

Strana od-do

10443-10450

Kód UT WoS článku

000338117200015

EID výsledku v databázi Scopus

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