About: Periodic DFT investigation of the effect of aluminium content on the properties of the acid zeolite H-FER

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. (en)
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 (en)
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 (en)
skos:notation	RIV/00216208:11310/10:10001463!RIV11-GA0-11310___
http://linked.open...avai/riv/aktivita	P S V Z
http://linked.open...avai/riv/aktivity	P(GA203/09/0143), S, V, Z(MSM0021620857)
http://linked.open...iv/cisloPeriodika	7
http://linked.open...vai/riv/dodaniDat	2011
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	278527
http://linked.open...ai/riv/idVysledku	RIV/00216208:11310/10:10001463
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	IR SPECTROSCOPY; PROTON AFFINITY; POTENTIAL FUNCTION; FRAMEWORK STRUCTURE; HYDROXYL-GROUPS; BRONSTED ACIDITY; AB-INITIO; BRIDGING OH GROUPS; AUGMENTED-WAVE METHOD; FAUJASITE-TYPE ZEOLITES (en)
http://linked.open.../riv/klicoveSlovo	AB-INITIO AUGMENTED-WAVE METHOD BRIDGING OH GROUPS BRONSTED ACIDITY FAUJASITE-TYPE ZEOLITES FRAMEWORK STRUCTURE HYDROXYL-GROUPS IR SPECTROSCOPY POTENTIAL FUNCTION PROTON AFFINITY
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[EF656D0B7BC7]
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	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Combined theoretical and experimental investigation of gas-zeolite interaction: adsorption, separation, gas storage
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	12
http://linked.open...iv/tvurceVysledku	Grajciar, Lukáš Nachtigall, Petr Areán, Carlos Oteo Pulido, Angeles
http://linked.open...ain/vavai/riv/wos	000274243200009
http://linked.open...n/vavai/riv/zamer	Nové molekulární systémy pro pokročilé aplikace prospěšné pro zdraví a šetrné k životnímu prostředí
issn	1463-9076
number of pages	10 (xsd:int)
http://localhost/t...ganizacniJednotka	11310

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