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Statements

Subject Item
n2:RIV%2F00216208%3A11310%2F14%3A10210801%21RIV15-MSM-11310___
rdf:type
n19:Vysledek skos:Concept
rdfs:seeAlso
http://pubs.rsc.org/en/content/articlepdf/2014/dt/c4dt00414k
dcterms: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.
dcterms: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
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
skos:notation
RIV/00216208:11310/14:10210801!RIV15-MSM-11310___
n5:aktivita
n11:P n11:I
n5:aktivity
I, P(GBP106/12/G015), P(GP14-18521P)
n5:cisloPeriodika
27
n5:dodaniDat
n9:2015
n5:domaciTvurceVysledku
n6:6218040 n6:1747681 Viet Thang, Ho
n5:druhVysledku
n12:J
n5:duvernostUdaju
n15:S
n5:entitaPredkladatele
n18:predkladatel
n5:idSjednocenehoVysledku
50250
n5:idVysledku
RIV/00216208:11310/14:10210801
n5:jazykVysledku
n20:eng
n5:klicovaSlova
wave basis set; total energy calculations; initio molecular dynamics
n5:klicoveSlovo
n8:wave%20basis%20set n8:total%20energy%20calculations n8:initio%20molecular%20dynamics
n5:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n5:kontrolniKodProRIV
[75C88ABA5877]
n5:nazevZdroje
Dalton Transactions
n5:obor
n7:CF
n5:pocetDomacichTvurcuVysledku
3
n5:pocetTvurcuVysledku
6
n5:projekt
n16:GBP106%2F12%2FG015 n16:GP14-18521P
n5:rokUplatneniVysledku
n9:2014
n5:svazekPeriodika
43
n5:tvurceVysledku
Viet Thang, Ho Čejka, Jiří Položij, Miroslav Rubeš, Miroslav Nachtigall, Petr Eliášová, Pavla
n5:wos
000338117200015
s:issn
1477-9226
s:numberOfPages
8
n14:doi
10.1039/C4DT00414K
n4:organizacniJednotka
11310