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

Result code in 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>

Alternative codes found

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

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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

Czech name

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Czech description

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Type

J_x - 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

Result was created during the realization of more than one project. More information in the Projects tab.

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

Name of the periodical

Dalton Transactions

ISSN

1477-9226

e-ISSN

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Volume of the periodical

43

Issue of the periodical within the volume

27

Country of publishing house

GB - UNITED KINGDOM

Number of pages

8

Pages from-to

10443-10450

UT code for WoS article

000338117200015

EID of the result in the Scopus database

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