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Statements

Subject Item
n2:RIV%2F00216208%3A11310%2F13%3A10133650%21RIV14-GA0-11310___
rdf:type
n5:Vysledek skos:Concept
rdfs:seeAlso
http://dx.doi.org/10.1016/j.cattod.2012.07.018
dcterms:description
Interaction between layers of layered zeolite framework IPC-1P was investigated computationally. The inter-layer interaction is controlled by inter-layer hydrogen bonds formed between silanols on adjacent layers. Due to a relatively large concentration of surface silanols in IPC-1P the inter-layer hydrogen bonds account for about 80% of inter-layer interactions. Large number of possible arrangements of neighboring layers exist; the stability of individual arrangements depends primarily on the number of inter-layer hydrogen bonds and their strength. The most stable structure is formed when silanol groups are all parallel with the ac plane and forming a hydrogen-bonded analogue of 10R channel along b direction. Several different arrangements were found with similar interaction energies (within 2.5 kJ mol(-1) per surface silanol). The reliability of computational methods was also investigated. The non-local vdW-DF2 exchange-correlation functional was found to give very accurate description of inter-layer interactions. Interaction between layers of layered zeolite framework IPC-1P was investigated computationally. The inter-layer interaction is controlled by inter-layer hydrogen bonds formed between silanols on adjacent layers. Due to a relatively large concentration of surface silanols in IPC-1P the inter-layer hydrogen bonds account for about 80% of inter-layer interactions. Large number of possible arrangements of neighboring layers exist; the stability of individual arrangements depends primarily on the number of inter-layer hydrogen bonds and their strength. The most stable structure is formed when silanol groups are all parallel with the ac plane and forming a hydrogen-bonded analogue of 10R channel along b direction. Several different arrangements were found with similar interaction energies (within 2.5 kJ mol(-1) per surface silanol). The reliability of computational methods was also investigated. The non-local vdW-DF2 exchange-correlation functional was found to give very accurate description of inter-layer interactions.
dcterms:title
Theoretical investigation of layered zeolite frameworks: Interaction between IPC-1P layers derived from zeolite UTL Theoretical investigation of layered zeolite frameworks: Interaction between IPC-1P layers derived from zeolite UTL
skos:prefLabel
Theoretical investigation of layered zeolite frameworks: Interaction between IPC-1P layers derived from zeolite UTL Theoretical investigation of layered zeolite frameworks: Interaction between IPC-1P layers derived from zeolite UTL
skos:notation
RIV/00216208:11310/13:10133650!RIV14-GA0-11310___
n5:predkladatel
n7:orjk%3A11310
n3:aktivita
n17:P n17:I
n3:aktivity
I, P(GBP106/12/G015)
n3:cisloPeriodika
15 April
n3:dodaniDat
n16:2014
n3:domaciTvurceVysledku
n14:1747681 n14:8634742
n3:druhVysledku
n18:J
n3:duvernostUdaju
n15:S
n3:entitaPredkladatele
n20:predkladatel
n3:idSjednocenehoVysledku
110826
n3:idVysledku
RIV/00216208:11310/13:10133650
n3:jazykVysledku
n21:eng
n3:klicovaSlova
structure; hydrogen bonding; density functional theory; layered zeolites
n3:klicoveSlovo
n8:layered%20zeolites n8:hydrogen%20bonding n8:structure n8:density%20functional%20theory
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[B0779A8452FB]
n3:nazevZdroje
Catalysis Today
n3:obor
n4:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
4
n3:projekt
n12:GBP106%2F12%2FG015
n3:rokUplatneniVysledku
n16:2013
n3:svazekPeriodika
204
n3:tvurceVysledku
Nachtigall, Petr Bludský, Ota Roth, WJ Grajciar, Lukáš
n3:wos
000314825900004
s:issn
0920-5861
s:numberOfPages
7
n11:doi
10.1016/j.cattod.2012.07.018
n13:organizacniJednotka
11310