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Methanol Adsorption on Graphene

Elsebeth Schröder (Institutionen för mikroteknologi och nanovetenskap, Kvantkomponentfysik)
Journal of Nanomaterials (1687-4110). Vol. 2013 (2013), Art. no. 871706,
[Artikel, refereegranskad vetenskaplig]

The adsorption energies and orientation of methanol on graphene are determined from first-principles density functional calculations. We employ the well-tested vdW-DF method that seamlessly includes dispersion interactions with all of the more close-ranged interactions that result in bonds like the covalent and hydrogen bonds. The adsorption of a single methanol molecule and small methanol clusters on graphene is studied at various coverages. Adsorption in clusters or at high coverages (less than a monolayer) is found to be preferable, with the methanol C-O axis approximately parallel to the plane of graphene. The adsorption energies calculated with vdW-DF are compared with previous DFT-D and MP2-based calculations for single methanol adsorption on flakes of graphene (polycyclic aromatic hydrocarbons). For the high coverage adsorption energies, we also find reasonably good agreement with previous desorption measurements.

Denna post skapades 2013-09-23. Senast ändrad 2015-12-17.
CPL Pubid: 183804


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Institutioner (Chalmers)

Institutionen för mikroteknologi och nanovetenskap, Kvantkomponentfysik



Chalmers infrastruktur