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Statements

Subject Item
n2:RIV%2F61989592%3A15310%2F13%3A33147759%21RIV14-GA0-15310___
rdf:type
skos:Concept n9:Vysledek
dcterms:description
We present a combined experimental and theoretical quantification of the adsorption enthalpies of seven organic molecules (acetone, acetonitrile, dichloromethane, ethanol, ethyl acetate, hexane, and toluene) on graphene. Adsorption enthalpies were measured by inverse gas chromatography and ranged from -5.9 kcal/mol for dichloromethane to -13.5 kcal/mol for toluene. The strength of interaction between graphene and the organic molecules was estimated by density functional theory (PBE, B97D, M06-2X, and optB88-vdW), wave function theory (MP2, SCS(MI)-MP2, MP2.5, MP2.X, and CCSD(T)), and empirical calculations (OPLS-AA) using two graphene models: coronene and infinite graphene. Symmetry-adapted perturbation theory calculations indicated that the interactions were governed by London dispersive forces (amounting to similar to 60% of attractive interactions), even for the polar molecules. The results also showed that the adsorption enthalpies were largely controlled by the interaction energy. Adsorption enthalpies obtained from ab initio molecular dynamics employing non-local, optB88-vdW functional were in excellent agreement with the experimental data, indicating that the functional can cover physical phenomena behind adsorption of organic molecules on graphene sufficiently well. We present a combined experimental and theoretical quantification of the adsorption enthalpies of seven organic molecules (acetone, acetonitrile, dichloromethane, ethanol, ethyl acetate, hexane, and toluene) on graphene. Adsorption enthalpies were measured by inverse gas chromatography and ranged from -5.9 kcal/mol for dichloromethane to -13.5 kcal/mol for toluene. The strength of interaction between graphene and the organic molecules was estimated by density functional theory (PBE, B97D, M06-2X, and optB88-vdW), wave function theory (MP2, SCS(MI)-MP2, MP2.5, MP2.X, and CCSD(T)), and empirical calculations (OPLS-AA) using two graphene models: coronene and infinite graphene. Symmetry-adapted perturbation theory calculations indicated that the interactions were governed by London dispersive forces (amounting to similar to 60% of attractive interactions), even for the polar molecules. The results also showed that the adsorption enthalpies were largely controlled by the interaction energy. Adsorption enthalpies obtained from ab initio molecular dynamics employing non-local, optB88-vdW functional were in excellent agreement with the experimental data, indicating that the functional can cover physical phenomena behind adsorption of organic molecules on graphene sufficiently well.
dcterms:title
Adsorption of Small Organic Molecules on Graphene Adsorption of Small Organic Molecules on Graphene
skos:prefLabel
Adsorption of Small Organic Molecules on Graphene Adsorption of Small Organic Molecules on Graphene
skos:notation
RIV/61989592:15310/13:33147759!RIV14-GA0-15310___
n9:predkladatel
n18:orjk%3A15310
n5:aktivita
n15:S n15:P
n5:aktivity
P(ED2.1.00/03.0058), P(EE2.3.20.0017), P(GAP208/10/1742), P(GBP208/12/G016), S
n5:cisloPeriodika
16
n5:dodaniDat
n19:2014
n5:domaciTvurceVysledku
n8:3843912 n8:8522650 n8:5772133 n8:3151948 n8:7008686 n8:8682291 n8:5625076
n5:druhVysledku
n14:J
n5:duvernostUdaju
n10:S
n5:entitaPredkladatele
n13:predkladatel
n5:idSjednocenehoVysledku
59596
n5:idVysledku
RIV/61989592:15310/13:33147759
n5:jazykVysledku
n20:eng
n5:klicovaSlova
Exchange; benchmark; dispersion; surface-properties; perturbation-theory; augmented-wave method; random-phase-approximation; intermolecular interaction energies; density-functional theory; inverse gas-chromatography
n5:klicoveSlovo
n6:inverse%20gas-chromatography n6:density-functional%20theory n6:perturbation-theory n6:surface-properties n6:dispersion n6:benchmark n6:augmented-wave%20method n6:Exchange n6:random-phase-approximation n6:intermolecular%20interaction%20energies
n5:kodStatuVydavatele
US - Spojené státy americké
n5:kontrolniKodProRIV
[0BC699AD6E75]
n5:nazevZdroje
Journal of the American Chemical Society
n5:obor
n12:CF
n5:pocetDomacichTvurcuVysledku
7
n5:pocetTvurcuVysledku
7
n5:projekt
n16:EE2.3.20.0017 n16:ED2.1.00%2F03.0058 n16:GAP208%2F10%2F1742 n16:GBP208%2F12%2FG016
n5:rokUplatneniVysledku
n19:2013
n5:svazekPeriodika
135
n5:tvurceVysledku
Otyepka, Michal Otyepková, Eva Karlický, František Jurečka, Petr Kocman, Mikuláš Šafářová, Klára Lazar, Petr
n5:wos
000318204800065
s:issn
0002-7863
s:numberOfPages
6
n11:doi
10.1021/ja403162r
n3:organizacniJednotka
15310