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Key Laboratory of Automobile Materials, Ministry of Education, Department of Materials Science and Engineering, Jilin University, Changchun 130022, China
; Fax: +86-431-85095371
; Tel: +86-431-85095371
Phys. Chem. Chem. Phys., 2012,14, 11715-11723
10 Jan 2012,
09 Jul 2012
First published online
09 Jul 2012
Nitrogen-doped carbon nanotubes (NCNTs) are attractive for electrocatalytic applications in fuel cells due to their low cost and high electrocatalytic activity. By using density functional theory calculations, the electrocatalytic mechanisms of the oxygen reduction reaction (ORR) under electrochemical conditions are studied at graphite-like N groups (NG) and pyridine-like N groups (NP) of NCNTs, in which the effect of electrode potentials on the activation energy (Ea) and reaction energy (Er) is taken into account. The ORR occurs at both NG and NP defect sites via two different four-electron OOH and two-electron H2O2 mechanisms. At the lower potential region, both mechanisms are simultaneously responsible for the reaction at NG and NP defect sites; while at higher potentials, the four-electron mechanism becomes dominant and the ORR at NP defect sites is more energetically favorable than that at NG defect sites.
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