Functionalization of Graphene Grown on Metal Substrate with Atomic Oxygen: Enolate vs Epoxide

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• 作者：Jaehoon Jung ; Hyunseob Lim ; Junepyo Oh ; Yousoo Kim
• 刊名：Journal of the American Chemical Society
• 出版年：2014
• 出版时间：June 18, 2014
• 年：2014
• 卷：136
• 期：24
• 页码：8528-8531
• 全文大小：261K
• 年卷期：v.136,no.24(June 18, 2014)
• ISSN：1520-5126

文摘

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.