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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61388963:_____/14:00432433

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

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

2014

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

—

Svazek periodika

118

Číslo periodika v rámci svazku

35

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

7526-7534

Kód UT WoS článku

000341337800040

EID výsledku v databázi Scopus

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