Diffusion, adsorption, and desorption of molecular hydrogen on graphene and in graphite

The diffusion of molecular hydrogen (H2) on a layer of graphene and in the interlayer space between the layers of graphite is studied using molecular dynamics computer simulations. The interatomic interactions were modeled by an Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potentia...

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Veröffentlicht in:	The Journal of chemical physics 2013-07, Vol.139 (4), p.044706-044706
Hauptverfasser:	Petucci, Justin, LeBlond, Carl, Karimi, Majid, Vidali, Gianfranco
Format:	Artikel
Sprache:	eng
Schlagworte:	Barriers Desorption Diffusion Diffusion barriers Graphene Graphite Mathematical models Molecular dynamics
Online-Zugang:	Volltext
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