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Statements

Subject Item
n2:RIV%2F61388963%3A_____%2F06%3A00047109%21RIV07-AV0-61388963
rdf:type
skos:Concept n16:Vysledek
dcterms:description
The preferred Cu+ sites and formation of mono-, di-, and tricarbonyl complexes in the Cu-FER were investigated at the periodic density functional theory level and by means of FTIR spectroscopy. The site-specificity of adsorption enthalpies of CO on Cu-FER and of vibrational frequencies of polycarbonyl complexes were investigated for various Cu+ sites in Cu-FER. Stabilita polykarbonylových komplexů (mono-, di- a tri-) v Cu-FER byla studována pomocí periodických DFT (density functional) výpočtů a s použitím FTIR spektroskopie. Adsorpční entalpie a vibrační CO frekvence pro různá aktivní centra v systému Cu-FER byly zkoumány s ohledem na možnost jejich rozlišení v IČ spektrech. The preferred Cu+ sites and formation of mono-, di-, and tricarbonyl complexes in the Cu-FER were investigated at the periodic density functional theory level and by means of FTIR spectroscopy. The site-specificity of adsorption enthalpies of CO on Cu-FER and of vibrational frequencies of polycarbonyl complexes were investigated for various Cu+ sites in Cu-FER.
dcterms:title
On the site-specificity of polycarbonyl complexes in Cu/zeolites: combined experimental and DFT study On the site-specificity of polycarbonyl complexes in Cu/zeolites: combined experimental and DFT study Experimentální a teoretické studium polykarbonylových komplexů v Cu-zeolitech
skos:prefLabel
On the site-specificity of polycarbonyl complexes in Cu/zeolites: combined experimental and DFT study Experimentální a teoretické studium polykarbonylových komplexů v Cu-zeolitech On the site-specificity of polycarbonyl complexes in Cu/zeolites: combined experimental and DFT study
skos:notation
RIV/61388963:_____/06:00047109!RIV07-AV0-61388963
n4:strany
5535;5542
n4:aktivita
n5:Z n5:P
n4:aktivity
P(GA203/06/0324), P(IAA400550613), P(LC512), Z(AV0Z40550506)
n4:cisloPeriodika
47
n4:dodaniDat
n8:2007
n4:domaciTvurceVysledku
n13:1747681 n13:7734700 n13:8140383
n4:druhVysledku
n12:J
n4:duvernostUdaju
n10:S
n4:entitaPredkladatele
n17:predkladatel
n4:idSjednocenehoVysledku
490506
n4:idVysledku
RIV/61388963:_____/06:00047109
n4:jazykVysledku
n18:eng
n4:klicovaSlova
vibrational dynamics; IR spectroscopy; periodic DFT
n4:klicoveSlovo
n6:periodic%20DFT n6:IR%20spectroscopy n6:vibrational%20dynamics
n4:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n4:kontrolniKodProRIV
[1B7FEA3D0539]
n4:nazevZdroje
Physical Chemistry Chemical Physics
n4:obor
n15:CF
n4:pocetDomacichTvurcuVysledku
3
n4:pocetTvurcuVysledku
5
n4:projekt
n7:LC512 n7:GA203%2F06%2F0324 n7:IAA400550613
n4:rokUplatneniVysledku
n8:2006
n4:svazekPeriodika
8
n4:tvurceVysledku
Drobná, H. Nachtigall, Petr Rubeš, Miroslav Bludský, Ota Bulánek, R.
n4:zamer
n14:AV0Z40550506
s:issn
1463-9076
s:numberOfPages
8