Adsorption-related applications of graphene to the solution of environmental problems have received considerable attention in recent years. Graphenes are relatively new adsorbents and occupy a unique niche in carbon-based adsorptive materials for many reasons. The adsorption of nitroaromatic compounds and novel high energy materials on grapheme flakes has been investigated using density functional theory complemented with a semiempirical dispersion correction scheme (DFT-D). It is shown that the van der Waals interaction plays a crucial role in the formation of chemical bonding between graphene and adsorbed molecules, and is therefore important for a proper description of adsorption in this system. Analysis of the electronic structure shows that some interaction also arises due to the charge transfer between two moieties.

Adsorption of energetic materials on graphene flakes

243rd National Meeting (2012)

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