Issue 16, 2013

Oxygen reduction reaction on active sites of heteroatom-doped graphene

Abstract

With first-principle DFT calculations, the catalytic activity of heteroatom-doped carbon nanostructures in oxygen reduction reaction is investigated by exploring the active site of B-doped, N-doped and (B, N)-codoped and analyzing the kinetic pathways of oxygen reduction with the participation of protons. It is found that the heteroatom-doped graphene can become the effective catalysis materials for ORR with four-electron pathway. Especially, the formation of epoxide groups may be important for the four-electron processes on B-doped and (B, N)-codoped graphene. By the analysis of charge redistribution, the formation of active catalytic sites is attributed to the localized positive charge and electronic dipole induced by the dopant.

Graphical abstract: Oxygen reduction reaction on active sites of heteroatom-doped graphene

Article information

Article type
Paper
Submitted
23 Nov 2012
Accepted
30 Jan 2013
First published
30 Jan 2013

RSC Adv., 2013,3, 5498-5505

Oxygen reduction reaction on active sites of heteroatom-doped graphene

X. Fan, W.T. Zheng and J. Kuo, RSC Adv., 2013, 3, 5498 DOI: 10.1039/C3RA23016C

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