Transition metal-doped two-dimension carbon matrices have attracted particular interest as oxygen reduction reaction (ORR) catalysts because of their low-cost, good conductivity of electricity, and promising applications in fuel cells and metal-air batteries. Herein, a density functional theory study is performed on the CoNxC4-x (x = 0–4) embedded graphene to investigate the effect of N atoms doping number and doping configurations. The calculated formation energy and average bond length of Co–C/N drop off with the increase in N atoms of the CoNxC4-x graphene system. The most stable adsorption configurations and the relevant adsorption free energies of key ORR intermediates on Co–N sites toward the CoNxC4-x graphene system are obtained, indicating that N doping levels and doping configurations have a regular influence on this system. On this basis, scaling relations can be obtained among the adsorption free energies of *OH, *OOH, and *O. The volcano plot of ORR theoretical overpotential using as a descriptor was further established, which revealed that is influenced by the adsorption mode and the free energy change in the active site. For all studied systems, the ORR substeps are all downhill at zero potential from the plotted free energy diagrams. The density of states is employed to further illustrate that the hybridization between the Co atom and the O atom is a deterring factor on electrocatalyst activity. These calculations reveal the influence of nitrogen atom doping in Co–N-graphene catalysts and afterward point a direction for designing high-performance non-precious metal ORR electrocatalysts.
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20 September 2021
Research Article|
September 21 2021
Theoretical insights for CoNxC4-x-graphene (x = 0–4) materials as high performance low-cost electrocatalysts for oxygen reduction reactions
Special Collection:
Materials for Renewable Fuels Production
Lubing Li
;
Lubing Li
International Research Center for Renewable Energy (IRCRE), State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University
, Xi'an, Shaanxi 710049, People's Republic of China
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Lei Zhang
;
Lei Zhang
International Research Center for Renewable Energy (IRCRE), State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University
, Xi'an, Shaanxi 710049, People's Republic of China
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Jinzhan Su
;
Jinzhan Su
International Research Center for Renewable Energy (IRCRE), State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University
, Xi'an, Shaanxi 710049, People's Republic of China
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Mingtao Li
Mingtao Li
a)
International Research Center for Renewable Energy (IRCRE), State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University
, Xi'an, Shaanxi 710049, People's Republic of China
a)Author to whom correspondence should be addressed: mingtao@mail.xjtu.edu.cn
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a)Author to whom correspondence should be addressed: mingtao@mail.xjtu.edu.cn
Note: This paper is part of the APL Special Collection on Materials for Renewable Fuels Production.
Appl. Phys. Lett. 119, 123904 (2021)
Article history
Received:
April 14 2021
Accepted:
September 05 2021
Citation
Lubing Li, Lei Zhang, Jinzhan Su, Mingtao Li; Theoretical insights for CoNxC4-x-graphene (x = 0–4) materials as high performance low-cost electrocatalysts for oxygen reduction reactions. Appl. Phys. Lett. 20 September 2021; 119 (12): 123904. https://doi.org/10.1063/5.0054076
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