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Issue 27, 2012
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How to achieve maximum charge carrier loading on heteroatom-substituted graphene nanoribbon edges: density functional theory study

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Abstract

The practical number of charge carriers loaded is crucial to the evaluation of the capacity performance of carbon-based electrodes in service, and cannot be easily addressed experimentally. In this paper, we report a density functional theory study of charge carrier adsorption onto zigzag edge-shaped graphene nanoribbons (ZGNRs), both pristine and incorporating edge substitution with boron, nitrogen or oxygen atoms. All edge substitutions are found to be energetically favorable, especially in oxidized environments. The maximal loading of protons onto the substituted ZGNR edges obeys a rule of [8-n-1], where n is the number of valence electrons of the edge-site atom constituting the adsorption site. Hence, a maximum charge loading is achieved with boron substitution. This result correlates in a transparent manner with the electronic structure characteristics of the edge atom. The boron edge atom, characterized by the most empty p band, facilitates more than the other substitutional cases the accommodation of valence electrons transferred from the ribbon, induced by adsorption of protons. This result not only further confirms the possibility of enhancing charge storage performance of carbon-based electrochemical devices through chemical functionalization but also, more importantly, provides the physical rationale for further design strategies.

Graphical abstract: How to achieve maximum charge carrier loading on heteroatom-substituted graphene nanoribbon edges: density functional theory study

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Publication details

The article was received on 08 Mar 2012, accepted on 03 May 2012 and first published on 08 May 2012


Article type: Paper
DOI: 10.1039/C2JM31445B
Citation: J. Mater. Chem., 2012,22, 13751-13755
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    How to achieve maximum charge carrier loading on heteroatom-substituted graphene nanoribbon edges: density functional theory study

    T. Liao, C. Sun, Z. Sun, A. Du, D. Hulicova-Jurcakova and S. C. Smith, J. Mater. Chem., 2012, 22, 13751
    DOI: 10.1039/C2JM31445B

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