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Title: Communication: Enhanced chemical reactivity of graphene on a Ni(111) substrate

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.

Authors:
;  [1]
  1. Dipartimento di Fisica e Astronomia, Università di Padova, via Marzolo 8, I–35131 Padova, Italy and DEMOCRITOS National Simulation Center of the Italian Istituto Officina dei Materiali (IOM) of the Italian National Research Council (CNR), Trieste (Italy)
Publication Date:
OSTI Identifier:
22660790
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 11; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CHEMICAL PROPERTIES; CRYSTAL DEFECTS; GRAPHENE; NICKEL; REACTIVITY; SUBSTRATES; SURFACES

Citation Formats

Ambrosetti, Alberto, and Silvestrelli, Pier Luigi. Communication: Enhanced chemical reactivity of graphene on a Ni(111) substrate. United States: N. p., 2016. Web. doi:10.1063/1.4944090.
Ambrosetti, Alberto, & Silvestrelli, Pier Luigi. Communication: Enhanced chemical reactivity of graphene on a Ni(111) substrate. United States. doi:10.1063/1.4944090.
Ambrosetti, Alberto, and Silvestrelli, Pier Luigi. Mon . "Communication: Enhanced chemical reactivity of graphene on a Ni(111) substrate". United States. doi:10.1063/1.4944090.
@article{osti_22660790,
title = {Communication: Enhanced chemical reactivity of graphene on a Ni(111) substrate},
author = {Ambrosetti, Alberto and Silvestrelli, Pier Luigi},
abstractNote = {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.},
doi = {10.1063/1.4944090},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 11,
volume = 144,
place = {United States},
year = {2016},
month = {3}
}