About: Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The structure and stability of nitrosyl complexes formed in Cu-FER zeolite were investigated using a periodic DFT model. The cyclic adsorption complex, having a square-planar arrangement of ligands on Cu+ and interaction via O atoms, is only about 10 kJ mol-1 less stable than the N-down dinitrosyl complex. This cyclic dinitrosyl complex is suggested to be the key intermediate in the deNOx process taking place in Cu-zeolites. The structure and stability of nitrosyl complexes formed in Cu-FER zeolite were investigated using a periodic DFT model. The cyclic adsorption complex, having a square-planar arrangement of ligands on Cu+ and interaction via O atoms, is only about 10 kJ mol-1 less stable than the N-down dinitrosyl complex. This cyclic dinitrosyl complex is suggested to be the key intermediate in the deNOx process taking place in Cu-zeolites. (en)
Title	Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process (en)
skos:prefLabel	Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process (en)
skos:notation	RIV/61388963:_____/09:00331212!RIV10-MSM-61388963
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA203/06/0324), P(LC512), Z(AV0Z40550506), Z(MSM0021620857)
http://linked.open...iv/cisloPeriodika	9
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Nachtigall, Petr Pulido, Maria Angeles
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	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	346164
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/09:00331212
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	zeolites; deNOx; DFT (en)
http://linked.open.../riv/klicoveSlovo	deNOx zeolites DFT
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[41F42CE1BAE9]
http://linked.open...i/riv/nazevZdroje	Physical Chemistry Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Bridging the gap between experimental and theoretical characterization of metal-ion exchanged zeolites
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	11
http://linked.open...iv/tvurceVysledku	Nachtigall, Petr Pulido, Maria Angeles
http://linked.open...ain/vavai/riv/wos	000263462500021
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství Nové molekulární systémy pro pokročilé aplikace prospěšné pro zdraví a šetrné k životnímu prostředí
issn	1463-9076
number of pages	12 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process

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