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      CoN3 embedded graphene, a potential catalyst for the oxygen reduction reaction from a theoretical perspective.

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          Abstract

          Non-precious metal catalysts have attracted particular interest in recent years due to their promising ORR (oxygen reduction reaction) activity in fuel cells. In this work, the structural stability and ORR mechanism of CoN3 embedded graphene have been studied theoretically in acid media. The results indicate that CoN3 embedded graphene is stable thermodynamically. The kinetically most favorable reaction pathway for the ORR is a four-electron process. The process of OOH hydrogenation to generate O + H2O is the most favorable pathway. In the rate determining step, the energy barrier is 0.38 eV, much smaller than the theoretical value of ∼0.80 eV for pure Pt. The predicted working potential is 0.4 V for the most favorite pathway. Besides the lower energy barrier, the smaller Tafel slope compared with pure Pt in both low and high overpotential regions also suggests that CoN3 embedded graphene is a promising electrocatalyst for the ORR.

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          Author and article information

          Journal
          Phys Chem Chem Phys
          Physical chemistry chemical physics : PCCP
          Royal Society of Chemistry (RSC)
          1463-9084
          1463-9076
          Jul 21 2017
          : 19
          : 27
          Affiliations
          [1 ] State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, P. R. China. zjwu@ciac.ac.cn and University of Science and Technology of China, Hefei, Anhui 230026, P. R. China.
          [2 ] State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, P. R. China. zjwu@ciac.ac.cn.
          [3 ] Energy Conversion R&D Center, Central Academy of Dongfang Electric Corporation, Chengdu 611731, P. R. China. tanghao@dongfang.com.
          Article
          10.1039/c7cp02622f
          28671199
          942c4f67-76e9-4a70-89cc-5faa1f702476
          History

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