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Journal of Nanomaterials
Volume 2013, Article ID 871706, 6 pages
http://dx.doi.org/10.1155/2013/871706
Research Article

Methanol Adsorption on Graphene

Microtechnology and Nanoscience (MC2), Chalmers University of Technology, 412 96 Göteborg, Sweden

Received 14 March 2013; Accepted 11 August 2013

Academic Editor: Sulin Zhang

Copyright © 2013 Elsebeth Schröder. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

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.