methanol adsorption on graphene
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ID: 247979
2013
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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.
| Reference Key |
schrder2013journalmethanol
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|---|---|
| Authors | ;Elsebeth Schröder |
| Journal | reproductive biology and endocrinology |
| Year | 2013 |
| DOI |
10.1155/2013/871706
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| URL | |
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