Charge carrier exchange at chemically modified graphene edges: A density functional theory study

Liao, Ting, Sun, Chenghua, Du, Aijun, Sun, Ziqi, Hulicova-Jurcakova, Denisa and Smith, Sean (2012) Charge carrier exchange at chemically modified graphene edges: A density functional theory study. Journal of Materials Chemistry, 22 17: 8321-8326. doi:10.1039/c2jm30387f


Author Liao, Ting
Sun, Chenghua
Du, Aijun
Sun, Ziqi
Hulicova-Jurcakova, Denisa
Smith, Sean
Title Charge carrier exchange at chemically modified graphene edges: A density functional theory study
Journal name Journal of Materials Chemistry   Check publisher's open access policy
ISSN 0959-9428
1364-5501
Publication date 2012-01-01
Sub-type Article (original research)
DOI 10.1039/c2jm30387f
Open Access Status Not Open Access
Volume 22
Issue 17
Start page 8321
End page 8326
Total pages 6
Place of publication Cambridge, England, U.K.
Publisher Royal Society of Chemistry
Collection year 2013
Language eng
Formatted abstract
Heteroatom doping on the edge of graphene may serve as an effective way to tune chemical activity of carbon-based electrodes with respect to charge carrier transfer in an aqueous environment. In a step towards developing mechanistic understanding of this phenomenon, we explore herein mechanisms of proton transfer from aqueous solution to pristine and doped graphene edges utilizing density functional theory. Atomic B-, N-, and O- doped edges as well as the native graphene are examined, displaying varying proton affinities and effective interaction ranges with the H3O+ charge carrier. Our study shows that the doped edges characterized by more dispersive orbitals, namely boron and nitrogen, demonstrate more energetically favourable charge carrier exchange compared with oxygen, which features more localized orbitals. Extended calculations are carried out to examine proton transfer from the hydronium ion in the presence of explicit water, with results indicating that the basic mechanistic features of the simpler model are unchanged.
Keyword Wannier Functions
Energy
Carbon
Electrochemistry
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Received 19th January 2012, Accepted 21st February 2012

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