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Theoretical Investigation on the Reaction Pathways of the Oxygen Reduction Reaction on Graphene Codoped with Manganese and Phosphorus as a Potential Nonprecious Metal Catalyst
Author(s) -
Bai Xiaowan,
Zhao Erjun,
Li Kai,
Wang Ying,
Jiao Menggai,
He Feng,
Sun Xiaoxu,
Yang Jucai,
Wu Zhijian
Publication year - 2016
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.201600838
Subject(s) - catalysis , graphene , chemistry , moiety , manganese , metal , oxygen reduction reaction , oxygen , inorganic chemistry , photochemistry , materials science , nanotechnology , electrochemistry , stereochemistry , electrode , organic chemistry
Nonprecious‐metal‐doped graphene catalysts have been proposed recently as promising candidates to substitute Pt catalysts for the oxygen reduction reaction (ORR) in fuel cells. We codoped Mn and P in divacancy graphene (MnP x , x =1–4) and we studied the stability and the catalytic activity for the ORR. The calculated formation energy indicates that MnP 2 ‐doped divacancy graphene is energetically the most stable. The MnP 2 moiety and its adjacent six C atoms are catalytically active sites for the ORR. The kinetically most favorable pathway is the hydrogenation of OOH to form O+H 2 O, which is a four‐electron process. The rate‐determining step is the second H 2 O formation, which has an energy barrier of 0.91 eV. The free energy diagrams show that for OOH hydrogenation into O+H 2 O all of the elementary steps are downhill at potentials of 0.0–0.67 V except for the second H 2 O formation.