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Methanol Adsorption on Graphene
Author
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-6, 6 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-09-04
Country of Publication
Egypt
No. of Pages
6
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Schröder, Elsebeth. 2013. Methanol Adsorption on Graphene. Journal of Nanomaterials،Vol. 2013, no. 2013, pp.1-6.
https://search.emarefa.net/detail/BIM-1008353
Modern Language Association (MLA)
Schröder, Elsebeth. Methanol Adsorption on Graphene. Journal of Nanomaterials No. 2013 (2013), pp.1-6.
https://search.emarefa.net/detail/BIM-1008353
American Medical Association (AMA)
Schröder, Elsebeth. Methanol Adsorption on Graphene. Journal of Nanomaterials. 2013. Vol. 2013, no. 2013, pp.1-6.
https://search.emarefa.net/detail/BIM-1008353
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1008353