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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F04%3A00100890%21RIV%2F2005%2FMSM%2FA57005%2FN
rdf:type
n8:Vysledek skos:Concept
dcterms:description
Byla analyzována aktivace iontů Cu+ pro vazbu NO v důsledku interakce mezi Cu+ a zeolitem. Na zákaldě DFT výpočtů bylo ukázáno, že povaha vazby mezi Cu+ a NO je jiná pro plynnou částici a pro iont v mimomřížkové pozici v zeolitech. Byly vypočteny EPR konstanty hyperjemného štěpení a srovnány s experimentálními daty. Isotropická komponenta silně závisí na CuNO úhlu. Vzhledem k tomu je velice obtížné rozlišit EPR spektra a přiřadit je jednostlivým typům pozic mědi The activation of Cu+ ions for NO binding by the zeolite %22ligand%22 is analyzed. Density functional theory (DFT) calculations show that the interaction of NO with isolated Cu+ ions and with Cu+ions in zeolites is of different character. EPR hyperfine coupling constants (HFCC) were calculated and compared with experiment. The isotropic component of HFCC strongly depends on CuNO angle, but due to small variations of this angle, it will be difficult to resolve EPR signals (or other spectroscopic signals) for different sites The activation of Cu+ ions for NO binding by the zeolite %22ligand%22 is analyzed. Density functional theory (DFT) calculations show that the interaction of NO with isolated Cu+ ions and with Cu+ions in zeolites is of different character. EPR hyperfine coupling constants (HFCC) were calculated and compared with experiment. The isotropic component of HFCC strongly depends on CuNO angle, but due to small variations of this angle, it will be difficult to resolve EPR signals (or other spectroscopic signals) for different sites
dcterms:title
Nature of the Cu+ -NO bond in the gas phase and at different types of Cu+ sites in zeolite catalysts Nature of the Cu+ -NO bond in the gas phase and at different types of Cu+ sites in zeolite catalysts Povaha vazby mezi NO a Cu+ v plynné fázi a v rozličných Cu+ pozicích v zeolitech
skos:prefLabel
Nature of the Cu+ -NO bond in the gas phase and at different types of Cu+ sites in zeolite catalysts Povaha vazby mezi NO a Cu+ v plynné fázi a v rozličných Cu+ pozicích v zeolitech Nature of the Cu+ -NO bond in the gas phase and at different types of Cu+ sites in zeolite catalysts
skos:notation
RIV/61388963:_____/04:00100890!RIV/2005/MSM/A57005/N
n3:strany
13674;13682
n3:aktivita
n4:Z n4:P
n3:aktivity
P(LN00A032), Z(AV0Z4055905)
n3:cisloPeriodika
-
n3:dodaniDat
n13:2005
n3:domaciTvurceVysledku
n14:9831339 n14:1747681
n3:druhVysledku
n16:J
n3:duvernostUdaju
n17:S
n3:entitaPredkladatele
n12:predkladatel
n3:idSjednocenehoVysledku
575488
n3:idVysledku
RIV/61388963:_____/04:00100890
n3:jazykVysledku
n9:eng
n3:klicovaSlova
HFCC calculations;zeolite;NO
n3:klicoveSlovo
n6:HFCC%20calculations n6:NO n6:zeolite
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[04CC78927D82]
n3:nazevZdroje
Journal of Physical Chemistry B
n3:obor
n18:CF
n3:pocetDomacichTvurcuVysledku
2
n3:pocetTvurcuVysledku
3
n3:projekt
n15:LN00A032
n3:rokUplatneniVysledku
n13:2004
n3:svazekPeriodika
108
n3:tvurceVysledku
Nachtigall, Petr Nachtigallová, Dana Davidová, M.
n3:zamer
n10:AV0Z4055905
s:issn
1520-6106
s:numberOfPages
9