About: Theoretical investigation of layered zeolites with MWW topology: MCM-22P vs. MCM-56

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About: Theoretical investigation of layered zeolites with MWW topology: MCM-22P vs. MCM-56 Goto Sponge NotDistinct Permalink

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Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://pubs.rsc.org/en/content/articlepdf/2014/dt/c4dt00414k
Description	The inter-layer interactions and the possible arrangements of MWW-type layers were investigated computationally at the non-local density functional theory level. Powder XRD patterns were simulated for structures obtained computationally and compared with experimental data. The MCM-22P material corresponds to the layers bound with relatively strong hydrogen bonds between surface silanol groups that is an energetically preferred structure in the presence of a structure directing agent (hexamethyleneimine). The powder XRD pattern of MCM-56 is best matched for relatively disordered (in the ab plane) MWW layers that are partially condensed. The appearance of the powder XRD pattern in the 2 theta range of 7.5-10 degrees depends on the extent of interlayer condensation. The combination of density functional investigation of interactions between MWW layers together with simulation of powder XRD patterns brings atomistic insight into the inter-layer arrangement and better understanding of the effects responsible for the differences between various layered materials of the MWW family. The inter-layer interactions and the possible arrangements of MWW-type layers were investigated computationally at the non-local density functional theory level. Powder XRD patterns were simulated for structures obtained computationally and compared with experimental data. The MCM-22P material corresponds to the layers bound with relatively strong hydrogen bonds between surface silanol groups that is an energetically preferred structure in the presence of a structure directing agent (hexamethyleneimine). The powder XRD pattern of MCM-56 is best matched for relatively disordered (in the ab plane) MWW layers that are partially condensed. The appearance of the powder XRD pattern in the 2 theta range of 7.5-10 degrees depends on the extent of interlayer condensation. The combination of density functional investigation of interactions between MWW layers together with simulation of powder XRD patterns brings atomistic insight into the inter-layer arrangement and better understanding of the effects responsible for the differences between various layered materials of the MWW family. (en)
Title	Theoretical investigation of layered zeolites with MWW topology: MCM-22P vs. MCM-56 Theoretical investigation of layered zeolites with MWW topology: MCM-22P vs. MCM-56 (en)
skos:prefLabel	Theoretical investigation of layered zeolites with MWW topology: MCM-22P vs. MCM-56 Theoretical investigation of layered zeolites with MWW topology: MCM-22P vs. MCM-56 (en)
skos:notation	RIV/00216208:11310/14:10210801!RIV15-MSM-11310___
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GBP106/12/G015), P(GP14-18521P)
http://linked.open...iv/cisloPeriodika	27
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Položij, Miroslav Nachtigall, Petr Viet Thang, Ho
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	50250
http://linked.open...ai/riv/idVysledku	RIV/00216208:11310/14:10210801
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	wave basis set; total energy calculations; initio molecular dynamics (en)
http://linked.open.../riv/klicoveSlovo	total energy calculations initio molecular dynamics wave basis set
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[75C88ABA5877]
http://linked.open...i/riv/nazevZdroje	Dalton Transactions
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Intelligent design of nanoporous adsorbents and catalysts Protein adsorption on molecular sieves: Ab initio modeling
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	43
http://linked.open...iv/tvurceVysledku	Nachtigall, Petr Rubeš, Miroslav Čejka, Jiří Položij, Miroslav Eliášová, Pavla Viet Thang, Ho
http://linked.open...ain/vavai/riv/wos	000338117200015
issn	1477-9226
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1039/C4DT00414K
http://localhost/t...ganizacniJednotka	11310

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