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Statements

Subject Item
n2:RIV%2F00216208%3A11310%2F10%3A10001463%21RIV11-GA0-11310___
rdf:type
skos:Concept n18:Vysledek
dcterms:description
Periodic DFT calculations were performed on H-FER models having Si/Al ratios of 71 : 1, 35 : 1 and 8 : 1, in order to investigate the effect of aluminium content on the properties of the zeolite Bronsted acid sites. Relative stability of these sites was found to be dependent on Si/Al ratio, which is the main factor dictating the relative concentration of Bronsted acid sites having different types of local configuration, to the point that some types of acid site are formed only when the aluminium content of the zeolite is relatively high. The number of AlO4 tetrahedra sharing an oxygen with the SiO4 tetrahedron involved in the Bronsted acid site determines the Si-O(H)-Al angle, O-H stretching frequency and deprotonation energy (and hence acid strength). For Bronsted acid protons not involved in intra-zeolite H-bonding, a correlation was found between Si-O(H)-Al angle and O-H stretching frequency. Periodic DFT calculations were performed on H-FER models having Si/Al ratios of 71 : 1, 35 : 1 and 8 : 1, in order to investigate the effect of aluminium content on the properties of the zeolite Bronsted acid sites. Relative stability of these sites was found to be dependent on Si/Al ratio, which is the main factor dictating the relative concentration of Bronsted acid sites having different types of local configuration, to the point that some types of acid site are formed only when the aluminium content of the zeolite is relatively high. The number of AlO4 tetrahedra sharing an oxygen with the SiO4 tetrahedron involved in the Bronsted acid site determines the Si-O(H)-Al angle, O-H stretching frequency and deprotonation energy (and hence acid strength). For Bronsted acid protons not involved in intra-zeolite H-bonding, a correlation was found between Si-O(H)-Al angle and O-H stretching frequency.
dcterms:title
Periodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FER Periodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FER
skos:prefLabel
Periodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FER Periodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FER
skos:notation
RIV/00216208:11310/10:10001463!RIV11-GA0-11310___
n4:aktivita
n12:S n12:P n12:V n12:Z
n4:aktivity
P(GA203/09/0143), S, V, Z(MSM0021620857)
n4:cisloPeriodika
7
n4:dodaniDat
n14:2011
n4:domaciTvurceVysledku
n6:1747681 n6:8634742
n4:druhVysledku
n9:J
n4:duvernostUdaju
n15:S
n4:entitaPredkladatele
n16:predkladatel
n4:idSjednocenehoVysledku
278527
n4:idVysledku
RIV/00216208:11310/10:10001463
n4:jazykVysledku
n8:eng
n4:klicovaSlova
IR SPECTROSCOPY; PROTON AFFINITY; POTENTIAL FUNCTION; FRAMEWORK STRUCTURE; HYDROXYL-GROUPS; BRONSTED ACIDITY; AB-INITIO; BRIDGING OH GROUPS; AUGMENTED-WAVE METHOD; FAUJASITE-TYPE ZEOLITES
n4:klicoveSlovo
n5:AUGMENTED-WAVE%20METHOD n5:POTENTIAL%20FUNCTION n5:PROTON%20AFFINITY n5:HYDROXYL-GROUPS n5:AB-INITIO n5:IR%20SPECTROSCOPY n5:BRIDGING%20OH%20GROUPS n5:FAUJASITE-TYPE%20ZEOLITES n5:BRONSTED%20ACIDITY n5:FRAMEWORK%20STRUCTURE
n4:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n4:kontrolniKodProRIV
[EF656D0B7BC7]
n4:nazevZdroje
Physical Chemistry Chemical Physics
n4:obor
n7:CF
n4:pocetDomacichTvurcuVysledku
2
n4:pocetTvurcuVysledku
4
n4:projekt
n17:GA203%2F09%2F0143
n4:rokUplatneniVysledku
n14:2010
n4:svazekPeriodika
12
n4:tvurceVysledku
Nachtigall, Petr Areán, Carlos Oteo Grajciar, Lukáš Pulido, Angeles
n4:wos
000274243200009
n4:zamer
n19:MSM0021620857
s:issn
1463-9076
s:numberOfPages
10
n13:organizacniJednotka
11310