Theoretical Investigation on the Reaction Pathways of the Oxygen Reduction Reaction on Graphene Codoped with Manganese and Phosphorus as a Potential Nonprecious Metal Catalyst
Theoretical Investigation on the Reaction Pathways of the Oxygen Reduction Reaction on Graphene Codoped with Manganese and Phosphorus as a Potential Nonprecious Metal Catalyst
复制标题
锰磷共掺石墨烯作为潜在非贵金属催化剂氧还原反应路径的理论研究
DOI：
10.1002/cctc.201600838
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发表时间：
2016-11-08
期刊：
影响因子：
4.5
通讯作者：
Wu, Zhijian
中科院分区：
文献类型：
--
作者：
Bai, Xiaowan;Zhao, Erjun;Wu, Zhijian
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 (MnPx, x=1-4) and we studied the stability and the catalytic activity for the ORR. The calculated formation energy indicates that MnP2-doped divacancy graphene is energetically the most stable. The MnP2 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+H2O, which is a four-electron process. The rate-determining step is the second H2O formation, which has an energy barrier of 0.91 eV. The free energy diagrams show that for OOH hydrogenation into O+H2O all of the elementary steps are downhill at potentials of 0.0-0.67 V except for the second H2O formation.
