Functionalization of graphene grown on metal substrate with atomic oxygen: enolate vs epoxide.
J Am Chem Soc
; 136(24): 8528-31, 2014 Jun 18.
Article
em En
| MEDLINE
| ID: mdl-24885459
ABSTRACT
Graphene functionalization is of great importance in applying graphene as a component in functional devices or in activating it for use as a catalyst. Here we reveal that atomic oxidation of epitaxial graphene grown on a metal substrate results in the formation of enolate, i.e., adsorption of atomic oxygen at the on-top position, on the basal plane of a graphene, using periodic density functional theory calculations. This is striking because the enolate corresponds to the transition state between the epoxides on free-standing graphene and on graphite. Improved interfacial interaction between graphene and the metal substrate during atomic oxidation makes the graphene enolate a local minimum and further highly stabilizes it over the graphene epoxide. Our results provide not only a novel perspective for a chemical route to functionalizing graphene but also a new opportunity to utilize graphene enolate for graphene-based applications.
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01-internacional
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MEDLINE
Idioma:
En
Ano de publicação:
2014
Tipo de documento:
Article