| Attributes | Values |
|---|
| rdf:type
| |
| rdfs:seeAlso
| |
| 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. (en)
|
| 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 (en)
|
| 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 (en)
|
| skos:notation
| - RIV/00216208:11310/14:10210821!RIV15-MSM-11310___
|
| http://linked.open...avai/riv/aktivita
| |
| http://linked.open...avai/riv/aktivity
| |
| http://linked.open...iv/cisloPeriodika
| |
| http://linked.open...vai/riv/dodaniDat
| |
| http://linked.open...aciTvurceVysledku
| |
| http://linked.open.../riv/druhVysledku
| |
| http://linked.open...iv/duvernostUdaju
| |
| http://linked.open...titaPredkladatele
| |
| http://linked.open...dnocenehoVysledku
| |
| http://linked.open...ai/riv/idVysledku
| - RIV/00216208:11310/14:10210821
|
| http://linked.open...riv/jazykVysledku
| |
| http://linked.open.../riv/klicovaSlova
| - stretching frequencies; augmented wave method; multiple cation sites (en)
|
| http://linked.open.../riv/klicoveSlovo
| |
| http://linked.open...odStatuVydavatele
| - US - Spojené státy americké
|
| http://linked.open...ontrolniKodProRIV
| |
| http://linked.open...i/riv/nazevZdroje
| - Journal of Physical Chemistry A
|
| http://linked.open...in/vavai/riv/obor
| |
| http://linked.open...ichTvurcuVysledku
| |
| http://linked.open...cetTvurcuVysledku
| |
| http://linked.open...vavai/riv/projekt
| |
| http://linked.open...UplatneniVysledku
| |
| http://linked.open...v/svazekPeriodika
| |
| http://linked.open...iv/tvurceVysledku
| - Bludský, Ota
- Nachtigall, Petr
- Rubeš, Miroslav
- Viet Thang, Ho
|
| http://linked.open...ain/vavai/riv/wos
| |
| issn
| |
| number of pages
| |
| http://bibframe.org/vocab/doi
| |
| http://localhost/t...ganizacniJednotka
| |
![[RDF Data]](/fct/images/sw-rdf-blue.png)
![[cxml]](/fct/images/cxml_doc.png)
![[csv]](/fct/images/csv_doc.png)
![[text]](/fct/images/ntriples_doc.png)
![[turtle]](/fct/images/n3turtle_doc.png)
![[ld+json]](/fct/images/jsonld_doc.png)
![[rdf+json]](/fct/images/json_doc.png)
![[rdf+xml]](/fct/images/xml_doc.png)
![[atom+xml]](/fct/images/atom_doc.png)
![[html]](/fct/images/html_doc.png)