Quantum modelling of hydrogen chemisorption on graphene and graphite

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F14%3A33149454" target="_blank" >RIV/61989592:15310/14:33149454 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1063/1.4867995" target="_blank" >http://dx.doi.org/10.1063/1.4867995</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4867995" target="_blank" >10.1063/1.4867995</a>

Result language
angličtina
Original language name
Quantum modelling of hydrogen chemisorption on graphene and graphite
Original language description
The chemisorption of hydrogen on graphene or graphite is studied within a quantum formalism involving a subsystem coupled to a phonon bath. The subsystem includes the hydrogen atom approaching the surface perpendicularly right on top of a carbon atom which puckers out of the surface. The bath includes the acoustic and optical phonon modes vibrating perpendicularly to the surface. Couplings between subsystem and bath are obtained with a periodic density functional theory calculation. Trapping probabilities are obtained as a function of the hydrogen atom kinetic energy. These results are discussed in the light of the experimental hydrogenation studies performed on graphite by Zecho et al. [J. Chem. Phys. 117, 8486 ( 2002)] and on graphene by Haberer et al. [Adv. Mater. 23, 4497 ( 2011)].
Czech name
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Czech description
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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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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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