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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 34, Number 10
BKCSDE 34(10)
October 20, 2013 

 
Title
Theoretical Investigation of CO2 Adsorption on Graphene
Author
Kun-Joon Lee, Seung-Joon Kim*
Keywords
DFT, Graphene, CO2 adsorption, CAM-B3LYP
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 CO2 chemisorption energies on graphene-C40 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 CO2 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.
Page
3022 - 3026
Full Text
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