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

Liao, Ting, Sun, Chenghua, Sun, Ziqi, Du, Aijun, Hulicova-Jurcakova, Denisa and Smith, Sean C. (2012) How to achieve maximum charge carrier loading on heteroatom-substituted graphene nanoribbon edges: Density functional theory study. Journal of Materials Chemistry, 22 27: 13751-13755. doi:10.1039/c2jm31445b


Author Liao, Ting
Sun, Chenghua
Sun, Ziqi
Du, Aijun
Hulicova-Jurcakova, Denisa
Smith, Sean C.
Title How to achieve maximum charge carrier loading on heteroatom-substituted graphene nanoribbon edges: Density functional theory study
Journal name Journal of Materials Chemistry   Check publisher's open access policy
ISSN 0959-9428
1364-5501
Publication date 2012-07-21
Sub-type Article (original research)
DOI 10.1039/c2jm31445b
Open Access Status Not Open Access
Volume 22
Issue 27
Start page 13751
End page 13755
Total pages 5
Place of publication Cambridge, United Kingdom
Publisher Royal Society of Chemistry
Language eng
Formatted 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.
Keyword Electronic properties
Ab-initio
Carbon
Supercapacitor
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2013 Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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