Kuo's Group

Citation:

Fan, X, Zheng WT, Kuo J-L.  2013.  Oxygen reduction reaction on active sites of heteroatom-doped graphene. RSC Adv.. 3:5498-5505.: The Royal Society of Chemistry

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.

Notes:

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