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Statements

Subject Item
n2:RIV%2F00216208%3A11310%2F14%3A10210821%21RIV15-MSM-11310___
rdf:type
n16:Vysledek skos:Concept
rdfs:seeAlso
http://pubs.acs.org/doi/pdf/10.1021/jp501089n
dcterms:description
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 dispersion interactions and v(CO) becomes also only up to 5 cm(-1) smaller in 2D UTL due to the missing repulsion with framework oxygen atoms from the opposite site of the zeolite channel (effect from the top). However, when Li+ is located in the intersection site in 3D UTL (about 20% probability), its coordination with the framework is significantly increased in 2D UTL and that is accompanied by significant decrease of both v(CO) (about 20 cm(-1)) and adsorption enthalpy (about 20 kJ mol(-1)). Because the intersection sites in 3D UTL are the most active adsorption and catalytic Lewis sites, the results reported herein suggest that the 3D -> 2D transformation of UTL zeolite is connected with partial decrease of zeolite activity in processes driven by Lewis acid sites. 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 dispersion interactions and v(CO) becomes also only up to 5 cm(-1) smaller in 2D UTL due to the missing repulsion with framework oxygen atoms from the opposite site of the zeolite channel (effect from the top). However, when Li+ is located in the intersection site in 3D UTL (about 20% probability), its coordination with the framework is significantly increased in 2D UTL and that is accompanied by significant decrease of both v(CO) (about 20 cm(-1)) and adsorption enthalpy (about 20 kJ mol(-1)). Because the intersection sites in 3D UTL are the most active adsorption and catalytic Lewis sites, the results reported herein suggest that the 3D -> 2D transformation of UTL zeolite is connected with partial decrease of zeolite activity in processes driven by Lewis acid sites.
dcterms:title
Computational Investigation of the Lewis Acidity in Three- Dimensional and Corresponding Two-Dimensional Zeolites: UTL vs IPC-1P Computational Investigation of the Lewis Acidity in Three- Dimensional and Corresponding Two-Dimensional Zeolites: UTL vs IPC-1P
skos:prefLabel
Computational Investigation of the Lewis Acidity in Three- Dimensional and Corresponding Two-Dimensional Zeolites: UTL vs IPC-1P Computational Investigation of the Lewis Acidity in Three- Dimensional and Corresponding Two-Dimensional Zeolites: UTL vs IPC-1P
skos:notation
RIV/00216208:11310/14:10210821!RIV15-MSM-11310___
n3:aktivita
n5:P n5:I
n3:aktivity
I, P(GBP106/12/G015)
n3:cisloPeriodika
35
n3:dodaniDat
n13:2015
n3:domaciTvurceVysledku
Viet Thang, Ho n11:1747681 n11:8140383
n3:druhVysledku
n19:J
n3:duvernostUdaju
n7:S
n3:entitaPredkladatele
n4:predkladatel
n3:idSjednocenehoVysledku
8470
n3:idVysledku
RIV/00216208:11310/14:10210821
n3:jazykVysledku
n15:eng
n3:klicovaSlova
stretching frequencies; augmented wave method; multiple cation sites
n3:klicoveSlovo
n10:multiple%20cation%20sites n10:stretching%20frequencies n10:augmented%20wave%20method
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[3DFD70B73F8A]
n3:nazevZdroje
Journal of Physical Chemistry A
n3:obor
n6:CF
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
4
n3:projekt
n18:GBP106%2F12%2FG015
n3:rokUplatneniVysledku
n13:2014
n3:svazekPeriodika
118
n3:tvurceVysledku
Bludský, Ota Viet Thang, Ho Rubeš, Miroslav Nachtigall, Petr
n3:wos
000341337800040
s:issn
1089-5639
s:numberOfPages
9
n8:doi
10.1021/jp501089n
n20:organizacniJednotka
11310