About: DFT/CC investigation of physical adsorption on a graphite (0001) surface

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The physical adsorption of molecules (C2H2, C2H4, C2H6, C6H6, CH4, H2, H2O, N2, NH3, CO, CO2, Ar) on a graphite substrate has been investigated at the DFT/CC level of theory. The calculated DFT/CC interaction energies were compared with the available experimental data at the zero coverage limit. The differences between the DFT/CC results and experiment are within a few tenths of kJ mol1 for the most accurate experimental estimates (Ar, H2, N2, CH4) and within 1–2 kJ mol1 for the other systems (C2H2, C2H4, C2H6, C6H6, CO, CO2). For water–graphite and ammonia–graphite complexes, DFT/CC predicts interaction energies of 13 kJ mol1 in good accord with the DF-DFT-SAPT and DFT-D calculations. The relevance of the results obtained with the coronene model for the description of the physisorption on graphite surface was also studied. The physical adsorption of molecules (C2H2, C2H4, C2H6, C6H6, CH4, H2, H2O, N2, NH3, CO, CO2, Ar) on a graphite substrate has been investigated at the DFT/CC level of theory. The calculated DFT/CC interaction energies were compared with the available experimental data at the zero coverage limit. The differences between the DFT/CC results and experiment are within a few tenths of kJ mol1 for the most accurate experimental estimates (Ar, H2, N2, CH4) and within 1–2 kJ mol1 for the other systems (C2H2, C2H4, C2H6, C6H6, CO, CO2). For water–graphite and ammonia–graphite complexes, DFT/CC predicts interaction energies of 13 kJ mol1 in good accord with the DF-DFT-SAPT and DFT-D calculations. The relevance of the results obtained with the coronene model for the description of the physisorption on graphite surface was also studied. (en)
Title	DFT/CC investigation of physical adsorption on a graphite (0001) surface DFT/CC investigation of physical adsorption on a graphite (0001) surface (en)
skos:prefLabel	DFT/CC investigation of physical adsorption on a graphite (0001) surface DFT/CC investigation of physical adsorption on a graphite (0001) surface (en)
skos:notation	RIV/61388963:_____/10:00351835!RIV11-GA0-61388963
http://linked.open...avai/riv/aktivita	P S Z
http://linked.open...avai/riv/aktivity	P(GAP208/10/0725), P(LC512), S, Z(AV0Z40550506), Z(MSM0021620857)
http://linked.open...iv/cisloPeriodika	24
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Kysilka, Jiří Bludský, Ota Rubeš, Miroslav
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	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	254051
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/10:00351835
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	potential-energy surfaces; long-range; water; benzene; desorption (en)
http://linked.open.../riv/klicoveSlovo	benzene long-range potential-energy surfaces water desorption
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[E976CD866DBA]
http://linked.open...i/riv/nazevZdroje	Physical Chemistry Chemical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...vavai/riv/projekt	Center for biomolecules and complex molecular systems Studium mezimolekulových interakcí v molekulových krystalech a proteinech
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	12
http://linked.open...iv/tvurceVysledku	Bludský, Ota Kysilka, Jiří Nachtigall, P. Rubeš, Miroslav
http://linked.open...ain/vavai/riv/wos	000278588500018
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství Nové molekulární systémy pro pokročilé aplikace prospěšné pro zdraví a šetrné k životnímu prostředí
issn	1463-9076
number of pages	7 (xsd:int)
is http://linked.open...avai/riv/vysledek of	DFT/CC investigation of physical adsorption on a graphite (0001) surface

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