About: Theoretical investigation of layered zeolite frameworks: Interaction between IPC-1P layers derived from zeolite UTL

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About: Theoretical investigation of layered zeolite frameworks: Interaction between IPC-1P layers derived from zeolite UTL Goto Sponge NotDistinct Permalink

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Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://dx.doi.org/10.1016/j.cattod.2012.07.018
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. (en)
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 (en)
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 (en)
skos:notation	RIV/00216208:11310/13:10133650!RIV14-GA0-11310___
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GBP106/12/G015)
http://linked.open...iv/cisloPeriodika	15 April
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Nachtigall, Petr Grajciar, Lukáš
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Univerzita Karlova v Praze / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	110826
http://linked.open...ai/riv/idVysledku	RIV/00216208:11310/13:10133650
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	structure; hydrogen bonding; density functional theory; layered zeolites (en)
http://linked.open.../riv/klicoveSlovo	structure hydrogen bonding layered zeolites density functional theory
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[B0779A8452FB]
http://linked.open...i/riv/nazevZdroje	Catalysis Today
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Intelligent design of nanoporous adsorbents and catalysts
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	204
http://linked.open...iv/tvurceVysledku	Bludský, Ota Grajciar, Lukáš Nachtigall, Petr Roth, WJ
http://linked.open...ain/vavai/riv/wos	000314825900004
issn	0920-5861
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.cattod.2012.07.018
http://localhost/t...ganizacniJednotka	11310

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