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Statements

Subject Item
n2:RIV%2F61989592%3A15310%2F12%3A33142404%21RIV13-MSM-15310___
rdf:type
skos:Concept n7:Vysledek
dcterms:description
The structure, binding energies, and nature of bonding of coronene...X-2 and coronene...X-4 (X = Pd, Ag, Au) complexes were investigated at the MP2 and DFT levels. The reliability of the MP2 calculations was confirmed for benzene...X-2 (X = Pd, Ag, Au) complexes by comparison with benchmark values obtained at the CCSD(T) level. Both calculations demonstrated that the bonds formed by palladium complexes with the surface are considerably stronger than those of gold, which in turn are stronger than silver complexes. The silver and gold clusters bind to carbon surfaces through dispersion and charge-transfer interactions, whereas the palladium clusters are bound by dative bonds. MP2 calculations on coronene...X complexes indicated that the binding energies of Pd, Ag, and Au clusters increase linearly with the number of metal atoms. The same trend was observed for graphene...X complexes, except graphene...Pd-4. M06-2X calculations indicated that binding energies of coronene...X complexes in water were only slightly smaller than those in vacuum. On the basis of the MP2 calculations, we conclude that the stability of metal clusters (up to tetramers) on coronene increases as follows: Pd }} Au } Ag. This finding was supported by our scanning electron microscopy observations of metal nanoparticles (similar to 20 nm) on graphene composites. The structure, binding energies, and nature of bonding of coronene...X-2 and coronene...X-4 (X = Pd, Ag, Au) complexes were investigated at the MP2 and DFT levels. The reliability of the MP2 calculations was confirmed for benzene...X-2 (X = Pd, Ag, Au) complexes by comparison with benchmark values obtained at the CCSD(T) level. Both calculations demonstrated that the bonds formed by palladium complexes with the surface are considerably stronger than those of gold, which in turn are stronger than silver complexes. The silver and gold clusters bind to carbon surfaces through dispersion and charge-transfer interactions, whereas the palladium clusters are bound by dative bonds. MP2 calculations on coronene...X complexes indicated that the binding energies of Pd, Ag, and Au clusters increase linearly with the number of metal atoms. The same trend was observed for graphene...X complexes, except graphene...Pd-4. M06-2X calculations indicated that binding energies of coronene...X complexes in water were only slightly smaller than those in vacuum. On the basis of the MP2 calculations, we conclude that the stability of metal clusters (up to tetramers) on coronene increases as follows: Pd }} Au } Ag. This finding was supported by our scanning electron microscopy observations of metal nanoparticles (similar to 20 nm) on graphene composites.
dcterms:title
Interaction of Graphene and Arenes with Noble Metals Interaction of Graphene and Arenes with Noble Metals
skos:prefLabel
Interaction of Graphene and Arenes with Noble Metals Interaction of Graphene and Arenes with Noble Metals
skos:notation
RIV/61989592:15310/12:33142404!RIV13-MSM-15310___
n7:predkladatel
n8:orjk%3A15310
n3:aktivita
n14:Z n14:P
n3:aktivity
P(ED2.1.00/03.0058), P(EE2.3.20.0017), P(GAP208/10/1742), P(GBP208/12/G016), Z(AV0Z40550506)
n3:cisloPeriodika
26
n3:dodaniDat
n10:2013
n3:domaciTvurceVysledku
n15:9251189 n15:8682291 n15:7008686 n15:2932016 n15:7621175 n15:3151948
n3:druhVysledku
n18:J
n3:duvernostUdaju
n16:S
n3:entitaPredkladatele
n12:predkladatel
n3:idSjednocenehoVysledku
142263
n3:idVysledku
RIV/61989592:15310/12:33142404
n3:jazykVysledku
n9:eng
n3:klicovaSlova
active catalysis; augmented-wave method; effective core potentials; density-functional theory
n3:klicoveSlovo
n11:augmented-wave%20method n11:density-functional%20theory n11:active%20catalysis n11:effective%20core%20potentials
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[DCE62D45F895]
n3:nazevZdroje
Journal of Physical Chemistry Part C: Nanomaterials and Interfaces
n3:obor
n20:CF
n3:pocetDomacichTvurcuVysledku
6
n3:pocetTvurcuVysledku
7
n3:projekt
n4:ED2.1.00%2F03.0058 n4:GAP208%2F10%2F1742 n4:GBP208%2F12%2FG016 n4:EE2.3.20.0017
n3:rokUplatneniVysledku
n10:2012
n3:svazekPeriodika
116
n3:tvurceVysledku
Granatier, Jaroslav Lazar, Petr Prucek, Robert Otyepka, Michal Hobza, Pavel Zbořil, Radek Šafářová, Klára
n3:wos
000305933900039
n3:zamer
n21:AV0Z40550506
s:issn
1932-7447
s:numberOfPages
12
n19:doi
10.1021/jp3030733
n17:organizacniJednotka
15310