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Author Ambrosetti, Alberto ♦ Silvestrelli, Pier Luigi
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ CHEMICAL PROPERTIES ♦ CRYSTAL DEFECTS ♦ GRAPHENE ♦ NICKEL ♦ REACTIVITY ♦ SUBSTRATES ♦ SURFACES
Abstract Due to the unique combination of structural, mechanical, and transport properties, graphene has emerged as an exceptional candidate for catalysis applications. The low chemical reactivity caused by sp{sup 2} hybridization and strongly delocalized π electrons, however, represents a main challenge for straightforward use of graphene in its pristine, free-standing form. Following recent experimental indications, we show that due to charge hybridization, a Ni(111) substrate can enhance the chemical reactivity of graphene, as exemplified by the interaction with the CO molecule. While CO only physisorbs on free-standing graphene, chemisorption of CO involving formation of ethylene dione complexes is predicted in Ni(111)-graphene. Higher chemical reactivity is also suggested in the case of oxidized graphene, opening the way to a simple and efficient control of graphene chemical properties, devoid of complex defect patterning or active metallic structures deposition.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-03-21
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 144
Issue Number 11


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