About: Dispersion-corrected density functional theory comparison of hydrogen adsorption on boron-nitride and carbon nanotubes

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About: Dispersion-corrected density functional theory comparison of hydrogen adsorption on boron-nitride and carbon nanotubes Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	One of the main challenges for the future hydrogen economy is finding a safe and efficient way to store hydrogen. Materials with large surface areas, like carbon nanotubes and their analogues boron-nitride nanotubes, are being studied as potential candidates for this purpose. We perform density functional theory (DFT) and dispersion-corrected DFT (DFT-D) calculations of the adsorption of molecular hydrogen on graphene and boron-nitride sheets and compare the results against Moller-Plesset perturbation theory (MP2 and MP2.5). Our results indicate that DFT underestimates the binding energies, while DFT-D gives a very good agreement with the higher-order theory. Within DFT-D, we show that the binding energy of molecular hydrogen to the outer walls of carbon nanotubes is more than 40% larger than that of boron-nitride nanotubes. One of the main challenges for the future hydrogen economy is finding a safe and efficient way to store hydrogen. Materials with large surface areas, like carbon nanotubes and their analogues boron-nitride nanotubes, are being studied as potential candidates for this purpose. We perform density functional theory (DFT) and dispersion-corrected DFT (DFT-D) calculations of the adsorption of molecular hydrogen on graphene and boron-nitride sheets and compare the results against Moller-Plesset perturbation theory (MP2 and MP2.5). Our results indicate that DFT underestimates the binding energies, while DFT-D gives a very good agreement with the higher-order theory. Within DFT-D, we show that the binding energy of molecular hydrogen to the outer walls of carbon nanotubes is more than 40% larger than that of boron-nitride nanotubes. (en)
Title	Dispersion-corrected density functional theory comparison of hydrogen adsorption on boron-nitride and carbon nanotubes Dispersion-corrected density functional theory comparison of hydrogen adsorption on boron-nitride and carbon nanotubes (en)
skos:prefLabel	Dispersion-corrected density functional theory comparison of hydrogen adsorption on boron-nitride and carbon nanotubes Dispersion-corrected density functional theory comparison of hydrogen adsorption on boron-nitride and carbon nanotubes (en)
skos:notation	RIV/61388963:_____/11:00372500!RIV12-AV0-61388963
http://linked.open...avai/predkladatel	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z40550506)
http://linked.open...iv/cisloPeriodika	16
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Riley, Kevin Eugene
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	194862
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/11:00372500
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	interaction energies; room-temperature; BN nanotubes; nanostructures; nanofibers (en)
http://linked.open.../riv/klicoveSlovo	nanofibers BN nanotubes interaction energies room-temperature nanostructures
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[6F1B5AD3510B]
http://linked.open...i/riv/nazevZdroje	Physical Review. B
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	84
http://linked.open...iv/tvurceVysledku	Riley, Kevin Eugene Krishnan, S. Vadapoo, R. Velev, J. P.
http://linked.open...ain/vavai/riv/wos	000299001900004
http://linked.open...n/vavai/riv/zamer	Regulace biologických procesů: Chemické modulátory vybraných systémů významných pro medicínu a zemědělství
issn	1098-0121
number of pages	6 (xsd:int)
http://bibframe.org/vocab/doi	10.1103/PhysRevB.84.165408
is http://linked.open...avai/riv/vysledek of	Dispersion-corrected density functional theory comparison of hydrogen adsorption on boron-nitride and carbon nanotubes Dispersion-corrected density functional theory comparison of hydrogen adsorption on boron-nitride and carbon nanotubes

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