Dispersion-corrected density functional theory comparison of hydrogen adsorption on boron-nitride and carbon nanotubes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F11%3A00372500" target="_blank" >RIV/61388963:_____/11:00372500 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1103/PhysRevB.84.165408" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.84.165408</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevB.84.165408" target="_blank" >10.1103/PhysRevB.84.165408</a>
Alternative languages
Result language
angličtina
Original language name
Dispersion-corrected density functional theory comparison of hydrogen adsorption on boron-nitride and carbon nanotubes
Original language 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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review. B
ISSN
1098-0121
e-ISSN
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Volume of the periodical
84
Issue of the periodical within the volume
16
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
"165408/1"-"165408/6"
UT code for WoS article
000299001900004
EID of the result in the Scopus database
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