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Chemical stability of epoxy functionalizations of graphene: A density functional theory study

Published online by Cambridge University Press:  09 August 2013

Si Zhou  and
Angelo Bongiorno
Si Zhou
Affiliation:
School of Chemistry & Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332-0400, U.S.A. School of Physics, Georgia Institute of Technology, Atlanta, GA 30332-0430, U.S.A.
Angelo Bongiorno
Affiliation:
School of Chemistry & Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332-0400, U.S.A.
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Abstract

Density functional theory and statistical calculations are combined to address the chemical stability and structure of epoxy functionalizations of single-layer graphene. Our computations show that at oxidation levels of O:C<0.5, the Gibbs free energy of formation per epoxide amounts to about 0.6 eV, and the structure of the epoxy functionalizations presents local order and long-range disorder. The positive energy value indicates that in air at p=1 bar and room temperature, epoxy functionalizations of graphene are unstable and prone to spontaneous reduction. Our calculations show also that formation and release of O2 is a slow process whose kinetics is controlled by large energy barriers, the formation of very stable intermediate species, and unlikely electronic transitions.

Keywords

COthin film
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1549: Symposium P – Carbon Functional Nanomaterials, Graphene and Related 2D-Layered Systems , 2013 , pp. 19 - 24
Copyright
Copyright © Materials Research Society 2013 

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