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http://dx.doi.org/10.5012/bkcs.2013.34.10.3022

Theoretical Investigation of CO2 Adsorption on Graphene  

Lee, Kun-Joon (Department of Chemistry, HanNam University)
Kim, Seung-Joon (Department of Chemistry, HanNam University)
Publication Information
Bulletin of the Korean Chemical Society / v.34, no.10, 2013 , pp. 3022-3026 More about this Journal
Abstract
The adsorption of carbon dioxide on graphene sheets was theoretically investigated using density functional theory (DFT) and MP2 calculations. Geometric parameters and adsorption energies were computed at various levels of theory. The $CO_2$ chemisorption energies on graphene-$C_{40}$ assuming high pressure are predicted to be 71.2-72.1 kcal/mol for the lactone systems depending on various C-O orientations at the UCAM-B3LYP level of theory. Physisorption energies of $CO_2$ on graphene were predicted to be 2.1 and 3.3 kcal/mol, respectively, at the single-point $UMP2/6-31G^{**}$ level of theory for perpendicular and parallel orientations.
Keywords
DFT; Graphene; $CO_2$ adsorption; CAM-B3LYP;
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