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

Abstract

Non-precious metal catalysts have caused particular interests 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 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 0.4V 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 ORR.

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Publication details

The article was received on 21 Apr 2017, accepted on 15 Jun 2017 and first published on 16 Jun 2017


Article type: Paper
DOI: 10.1039/C7CP02622F
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    CoN3 embedded graphene, a potential catalyst for oxygen reduction reaction from theoretical perspective

    X. Sun, K. Li, C. Yin, Y. Wang, F. He, H. Tang and Z. Wu, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP02622F

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