Skip to main content
Log in

Effect of Zn atom in Fe-N-C catalysts for electro-catalytic reactions: theoretical considerations

  • Research Article
  • Published:
Nano Research Aims and scope Submit manuscript

Abstract

Due to the high specific surface area, abundant nitrogen and micropores, ZIF-8 is a commonly used precursor for preparing high performance Fe-N-C catalysts. However, the Zn element is inevitably remained in the prepared Fe-N-C catalyst. Whether the residual Zn element affects the catalytic activity and active site center of the Fe-N-C catalyst caused widespread curiosity, but has not been studied yet. Herein, we built several Fe, Zn, and N co-doped graphene models to investigate the effect of Zn atoms on the electrocatalytic performance of Fe-N-C catalysts by using density functional theory method. The calculation results show that all the calculated Fe-Zn-Nx structures are thermodynamically stable due to the negative formation energies and relative stabilities. The active sites around Fe and Zn atoms in the structure of Fe-Zn-N6(III) show the lowest oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) overpotentials of 0.38 and 0.43 V, respectively. The bridge site of Fe-Zn in Fe-Zn-N5 shows the lowest ηHER of −0.26 V. A few structures with a better activity than that of FeN4 or ZnN4 are attributed to the synergistic effects between Fe and Zn atoms. The calculated ORR reaction pathways on Fe-Zn-N6(III) show that H2O is the final product and the ORR mechanism on the catalyst would be a four-electron process, and the existence of Zn element in the Fe-N-C catalysts plays a key role in reducing the ORR activation energy barrier. The results are helpful for the deep understand of high-performance Fe-N-C catalysts.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Subscribe and save

Springer+ Basic
EUR 32.99 /Month
  • Get 10 units per month
  • Download Article/Chapter or Ebook
  • 1 Unit = 1 Article or 1 Chapter
  • Cancel anytime
Subscribe now

Buy Now

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Similar content being viewed by others

References

  1. Sun, T. T.; Li, Y. L.; Cui, T. T.; Xu, L. B.; Wang, Y. G.; Chen, W. X.; Zhang, P. P.; Zheng, T. Y.; Fu, X. Z.; Zhang, S. L. et al. Engineering of coordination environment and multiscale structure in single-site copper catalyst for superior electrocatalytic oxygen reduction. Nano Lett. 2020, 20, 6206–6214.

    CAS  Google Scholar 

  2. Chen, M.; Pu, Y. H.; Li, Z. Y.; Huang, G.; Liu, X. F.; Lu, Y.; Tang, W. K.; Xu, L.; Liu, S. Y.; Yu, R. H. et al. Synergy between metallic components of MoNi alloy for catalyzing highly efficient hydrogen storage of MgH2. Nano Res. 2020, 13, 2063–2071.

    CAS  Google Scholar 

  3. Debe, M. K. Electrocatalyst approaches and challenges for automotive fuel cells. Nature 2012, 486, 43–51.

    CAS  Google Scholar 

  4. Sun, T. T.; Xu, L. B.; Wang, D. S.; Li, Y. D. Metal organic frameworks derived single atom catalysts for electrocatalytic energy conversion. Nano Res. 2019, 12, 2067–2080.

    CAS  Google Scholar 

  5. Zhu, C. Z.; Fu, S. F.; Shi, Q. R.; Du, D.; Lin, Y. H. Single-atom electrocatalysts. Angew. Chem., Int. Ed. 2017, 56, 13944–13960.

    CAS  Google Scholar 

  6. Li, Y. C.; Hu, R. M.; Wan, X.; Shang, J. X.; Wang, F. H.; Shui, J. L. Density functional theory calculation of Zn and N codoped graphene for oxygen reduction and evolution reactions. Adv. Theory Simul., in press, DOI: https://doi.org/10.1002/adts.202000054.

  7. Zhao, S. Z.; Wen, Y. F.; Liu, X. J.; Pen, X. Y.; Lü, F.; Gao, F. Y.; Xie, X. Z.; Du, C. C.; Yi, H. H.; Kang, D. J. et al. Formation of active oxygen species on single-atom Pt catalyst and promoted catalytic oxidation of toluene. Nano Res. 2020, 13, 1544–1551.

    CAS  Google Scholar 

  8. Wang, L.; Wan, X.; Liu, S. Y.; Xu, L.; Shui, J. L. Fe-N-C catalysts for PEMFC: Progress towards the commercial application under DOE reference. J. Energy Chem. 2019, 39, 77–87.

    Google Scholar 

  9. Tang, W. K.; Liu, X. F.; Li, Y.; Pu, Y. H.; Lu, Y.; Song, Z. M.; Wang, Q.; Yu, R. H.; Shui, J. L. Boosting electrocatalytic water splitting via metal-metalloid combined modulation in quaternary Ni-Fe-P-B amorphous compound. Nano Res. 2020, 13, 447–454.

    CAS  Google Scholar 

  10. Zhou, S.; Liu, N. S.; Wang, Z. Y.; Zhao, J. J. Nitrogen-doped graphene on transition metal substrates as efficient bifunctional catalysts for oxygen reduction and oxygen evolution reactions. ACS Appl. Mater. Interfaces 2017, 9, 22578–22587.

    CAS  Google Scholar 

  11. Kulkarni, A.; Siahrostami, S.; Patel, A.; Nørskov, J. K. Understanding catalytic activity trends in the oxygen reduction reaction. Chem. Rev. 2018, 118, 2302–2312.

    CAS  Google Scholar 

  12. Shao, M. H.; Chang, Q. W.; Dodelet, J. P.; Chenitz, R. Recent advances in electrocatalysts for oxygen reduction reaction. Chem. Rev. 2016, 116, 3594–3657.

    CAS  Google Scholar 

  13. Stariha, S.; Artyushkova, K.; Workman, M. J.; Serov, A.; McKinney, S.; Halevi, B.; Atanassov, P. PGM-free Fe-N-C catalysts for oxygen reduction reaction: Catalyst layer design. J. Power Sources 2016, 326, 43–49.

    CAS  Google Scholar 

  14. He, D. P.; Tang, H. L.; Kou, Z. K.; Pan, M.; Sun, X. L.; Zhang, J. J.; Mu, S. C. Engineered graphene materials: Synthesis and applications for polymer electrolyte membrane fuel cells. Adv. Mater. 2017, 29, 1601741.

    Google Scholar 

  15. Wang, J. Y.; Xu, M.; Zhao, J. Q.; Fang, H. F.; Huang, Q. Z.; Xiao, W. P.; Li, T.; Wang, D. L. Anchoring ultrafine Pt electrocatalysts on TiO2-C via photochemical strategy to enhance the stability and efficiency for oxygen reduction reaction. Appl. Catal. B Environ. 2018, 237, 228–236.

    CAS  Google Scholar 

  16. Li, X. Y.; Rong, H. P.; Zhang, J. T.; Wang, D. S.; Li, Y. D. Modulating the local coordination environment of single-atom catalysts for enhanced catalytic performance. Nano Res. 2020, 13, 1842–1855.

    CAS  Google Scholar 

  17. Zhuang, Z. C.; Kang, Q.; Wang, D. S.; Li, Y. D. Single-atom catalysis enables long-life, high-energy lithium-sulfur batteries. Nano Res. 2020, 13, 1856–1866.

    CAS  Google Scholar 

  18. Zhang, L. F.; Zhao, W. H.; Zhang, W. H.; Chen, J.; Hu, Z. P. gt-C3N4 coordinated single atom as an efficient electrocatalyst for nitrogen reduction reaction. Nano Res. 2019, 12, 1181–1186.

    CAS  Google Scholar 

  19. Fu, N. H.; Liang, X.; Li, Z.; Chen, W. X.; Wang, Y.; Zheng, L. R.; Zhang, Q. H.; Chen, C.; Wang, D. S.; Peng, Q.; Gu, L.; Li, Y. D. Fabricating Pd isolated single atom sites on C3N4/rGO for heterogenization of homogeneous catalysis. Nano Res. 2020, 13, 947–951.

    CAS  Google Scholar 

  20. Ji, S. F.; Qu, Y.; Wang, T.; Chen, Y. J.; Wang, G. F.; Li, X.; Dong, J. C.; Chen, Q. Y.; Zhang, W. Y.; Zhang, Z. D. et al. Rare-earth single erbium atoms for enhanced photocatalytic CO2 reduction. Angew. Chem.. Int. Ed. 2020, 59, 10651–10657.

    CAS  Google Scholar 

  21. Wu, G.; Zelenay, P. Nanostructured nonprecious metal catalysts for oxygen reduction reaction. Acc. Chem. Res. 2013, 46, 1878–1889.

    CAS  Google Scholar 

  22. Wan, X.; Liu, X. F.; Li, Y. C.; Yu, R. H.; Zheng, L. R.; Yan, W. S.; Wang, H.; Xu, M.; Shui, J. L. Fe-N-C electrocatalyst with dense active sites and efficient mass transport for high-performance proton exchange membrane fuel cells. Nat. Catal. 2019, 2, 259–268.

    CAS  Google Scholar 

  23. Xu, H. X.; Cheng, D. J.; Cao, D. P.; Zeng, X. C. A universal principle for a rational design of single-atom electrocatalysts. Nat. Catal. 2018, 1, 339–348.

    CAS  Google Scholar 

  24. Zheng, Y.; Jiao, Y.; Zhu, Y. H.; Cai, Q. R.; Vasileff, A.; Li, L. H.; Han, Y.; Chen, Y.; Qiao, S. Z. Molecule-level g-C3N4 coordinated transition metals as a new class of electrocatalysts for oxygen electrode reactions. J. Am. Chem. Soc. 2017, 139, 3336–3339.

    CAS  Google Scholar 

  25. Liu, J. Y.; Kong, X.; Zheng, L. R.; Guo, X.; Liu, X. F.; Shui, J. L. Rare earth single-atom catalysts for nitrogen and carbon dioxide reduction. ACS Nano 2020, 14, 1093–1101.

    CAS  Google Scholar 

  26. Wang, Y. C.; Lai, Y. J.; Song, L.; Zhou, Z. Y.; Liu, J. G.; Wang, Q.; Yang, X. D.; Chen, C.; Shi, W.; Zheng, Y. P. et al. S-doping of an Fe/N/C ORR catalyst for polymer electrolyte membrane fuel cells with high power density. Angew. Chem., Int. Ed. 2015, 127, 10045–10048.

    Google Scholar 

  27. Chen, Y. J.; Ji, S. F.; Wang, Y. G.; Dong, J. C.; Chen, W. X.; Li, Z.; Shen, R. G.; Zheng, L. R.; Zhuang, Z. B.; Wang, D. S. et al. Isolated single iron atoms anchored on N-doped porous carbon as an efficient electrocatalyst for the oxygen reduction reaction. Angew. Chem., Int. Ed. 2017, 56, 6937–6941.

    CAS  Google Scholar 

  28. Wang, X. X.; Cullen, D. A.; Pan, Y. T.; Hwang, S.; Wang, M. Y.; Feng, Z. X.; Wang, J. Y.; Engelhard, M. H.; Zhang, H. G.; He, Y. H. et al. Nitrogen-coordinated single cobalt atom catalysts for oxygen reduction in proton exchange membrane fuel cells. Adv. Mater. 2018, 30, 1706758.

    Google Scholar 

  29. Li, Y. S.; Liang, F. Y.; Bux, H.; Feldhoff, A.; Yang, W. S.; Caro, J. Molecular sieve membrane: Supported metal-organic framework with high hydrogen selectivity. Angew. Chem., Int. Ed. 2010, 49, 548–551.

    CAS  Google Scholar 

  30. Morris, W.; Leung, B.; Furukawa, H.; Yaghi, O. K.; He, N.; Hayashi, H.; Houndonougbo, Y.; Asta, M.; Laird, B. B.; Yaghi, O. M. A combined experimental-computational investigation of carbon dioxide capture in a series of isoreticular zeolitic imidazolate frameworks. J. Am. Chem. Soc. 2010, 132, 11006–11008.

    CAS  Google Scholar 

  31. Zhou, X.; Zhang, H. P.; Wang, G. Y.; Yao, Z. G.; Tang, Y. R.; Zheng, S. S. Zeolitic imidazolate framework as efficient heterogeneous catalyst for the synthesis of ethyl methyl carbonate. J. Mol. Catal. A: Chem. 2013, 366, 43–47.

    CAS  Google Scholar 

  32. Yang, J.; Li, W.; Wang, D.; Li, Y. Electronic metal-support interaction of single-atom catalysts and applications in electrocatalysis. Adv. Mater. 2020, doi: https://doi.org/10.1002/adma.202003300.

  33. Phan, A.; Doonan, C. J.; Uribe-Romo, F. J.; Knobler, C. B.; O’keeffe, M.; Yaghi, O. M. Synthesis, structure, and carbon dioxide capture properties of zeolitic imidazolate frameworks. Acc. Chem. Res. 2010, 43, 58–67.

    CAS  Google Scholar 

  34. Wen, J. F.; Chen, Y. J.; Ji, S. F.; Zhang, J.; Wang, D. S.; Li, Y. D. Metal-organic frameworks-derived nitrogen-doped carbon supported nanostructured PtNi catalyst for enhanced hydrosilylation of 1-octene. Nano Res. 2019, 12, 2584–2588.

    CAS  Google Scholar 

  35. Zhang, D. Y.; Chen, W. X.; Li, Z.; Chen, Y. J.; Zheng, L. R.; Gong, Y.; Li, Q. H.; Shen, R. A.; Han, Y. H.; Cheong, W. C. et al. Isolated Fe and Co dual active sites on nitrogen-doped carbon for a highly efficient oxygen reduction reaction. Chem. Commun. 2018, 54, 4274–4277.

    CAS  Google Scholar 

  36. Armel, V.; Hindocha, S.; Salles, F.; Bennett, S.; Jones, D.; Jaouen, F. Structural descriptors of zeolitic-imidazolate frameworks are keys to the activity of Fe-N-C catalysts. J. Am. Chem. Soc. 2017, 139, 453–464.

    CAS  Google Scholar 

  37. Li, J. K.; Brüller, S.; Sabarirajan, D. C.; Ranjbar-Sahraie, N.; Sougrati, M. T.; Cavaliere, S.; Jones, D.; Zenyuk, I. V.; Zitolo, A.; Jaouen, F. Designing the 3D architecture of PGM-free cathodes for H2/air proton exchange membrane fuel cells. ACS Appl. Energy Mater. 2019, 2, 7211–7222.

    CAS  Google Scholar 

  38. Ren, G. Y.; Gao, L. L.; Teng, C.; Li, Y.; Yang, H. Q.; Shui, J. L.; Lu, X. Y.; Zhu, Y.; Dai, L. M. Ancient chemistry “Pharaoh’s Snakes” for efficient Fe-/N-doped carbon electrocatalysts. ACS Appl. Mater. Interfaces 2018, 10, 10778–10785.

    CAS  Google Scholar 

  39. Sun, X. P.; Wei, P.; Gu, S. Q.; Zhang, J. X.; Jiang, Z.; Wan, J.; Chen, Z. Y.; Huang, L.; Xu, Y.; Fang, C. et al. Atomic-level Fe-N-C coupled with Fe3C-Fe nanocomposites in carbon matrixes as high-efficiency bifunctional oxygen catalysts. Small 2020, 16, 1906057.

    CAS  Google Scholar 

  40. Morozan, A.; Goellner, V.; Nedellec, Y.; Hannauer, J.; Jaouen, F. Effect of the transition metal on metal-nitrogen-carbon catalysts for the hydrogen evolution reaction. J. Chem. Soc. 2015, 162, H719–H726.

  41. Zeng, X. J.; Shui, J. L.; Liu, X. F.; Liu, Q. T.; Li, Y. C.; Shang, J. X.; Zheng, L. R.; Yu, R. H. Single-atom to single-atom grafting of Pt1 onto Fe-N4 center: Pt1@Fe-N-C multifunctional electrocatalyst with significantly enhanced properties. Adv. Energy Mater. 2018, 8, 1701345.

    Google Scholar 

  42. Ratso, S.; Ranjbar Sahraie, N.; Sougrati, M. T.; Käärik, M.; Kook, M.; Saar, R.; Paiste, P.; Jia, Q. Y.; Leis, J.; Mukerjee, S. et al. Synthesis of highly-active Fe-N-C catalysts for PEMFC with carbide-derived carbons. J. Mater. Chem. A 2018, 6, 14663–14674.

    CAS  Google Scholar 

  43. Ahn, S. H.; Yu, X. W.; Manthiram, A. “Wiring” Fe-Nx-embedded porous carbon framework onto 1D nanotubes for efficient oxygen reduction reaction in alkaline and acidic media. Adv. Mater. 2017, 29, 1606534.

    Google Scholar 

  44. Li, J. K.; Jia, Q. Y.; Mukerjee, S.; Sougrati, M. T.; Drazic, G.; Zitolo, A.; Jaouen, F. The challenge of achieving a high density of Fe-based active sites in a highly graphitic carbon matrix. Catalysts 2019, 9, 144.

    Google Scholar 

  45. Li, Z. J.; Wang, D. H.; Wu, Y. E.; Li, Y. D. Recent advances in the precise control of isolated single-site catalysts by chemical methods. Natl. Sci. Rev. 2018, 5, 673–689.

    CAS  Google Scholar 

  46. Proietti, E.; Jaouen, F.; Lefevre, M.; Larouche, N.; Tian, J.; Herranz, J.; Dodelet, J. P. Iron-based cathode catalyst with enhanced power density in polymer electrolyte membrane fuel cells. Nat. Commun. 2011, 2, 416.

    Google Scholar 

  47. Li, Y. C.; Liu, X. F.; Zheng, L. R.; Shang, J. X.; Wan, X.; Hu, R. M.; Guo, X.; Hong, S.; Shui, J. L. Preparation of Fe-N-C catalysts with FeNx (x = 1, 3, 4) active sites and comparison of their activities for the oxygen reduction reaction and performances in proton exchange membrane fuel cells. J. Mater. Chem. A 2019, 7, 26147–26153.

    CAS  Google Scholar 

  48. Xiao, M. L.; Zhu, J. B.; Ma, L.; Jin, Z.; Ge, J. J.; Deng, X.; Hou, Y.; He, Q. G.; Li, J. K.; Jia, Q. Y. et al. Microporous framework induced synthesis of single-atom dispersed Fe-N-C acidic ORR catalyst and its in situ reduced Fe-N4 active site identification revealed by X-ray absorption spectroscopy. ACS Catal. 2018, 8, 2824–2832.

    CAS  Google Scholar 

  49. Zhang, H. G.; Hwang, S.; Wang, M. Y.; Feng, Z. X.; Karakalos, S.; Luo, L. L.; Qiao, Z.; Xie, X. H.; Wang, C. M.; Su, D. et al. Single atomic iron catalysts for oxygen reduction in acidic media: Particle size control and thermal activation. J. Am. Chem. Soc. 2017, 139, 14143–14149.

    CAS  Google Scholar 

  50. Wang, Y.; Wang, M. Y.; Zhang, Z. S.; Wang, Q.; Jiang, Z.; Lucero, M.; Zhang, X.; Li, X. X.; Gu, M.; Feng, Z. X. et al. Phthalocyanine precursors to construct atomically dispersed iron electrocatalysts. ACS Catal. 2019, 9, 6252–6261.

    CAS  Google Scholar 

  51. Chung, H. T.; Cullen, D. A.; Higgins, D.; Sneed, B. T.; Holby, E. F.; More, K. L.; Zelenay, P. Direct atomic-level insight into the active sites of a high-performance PGM-free ORR catalyst. Science 2017, 357, 479–484.

    CAS  Google Scholar 

  52. Pan, F. P.; Zhang, H. G.; Liu, K. X.; Cullen, D.; More, K.; Wang, M. Y.; Feng, Z. X.; Wang, G. F.; Wu, G.; Li, Y. Unveiling active sites of CO2 reduction on nitrogen-coordinated and atomically dispersed iron and cobalt catalysts. ACS Catal. 2018, 8, 3116–3122.

    CAS  Google Scholar 

  53. Li, F.; Ding, X. B.; Cao, Q. C.; Qin, Y. H.; Wang, C. A ZIF-derived hierarchically porous Fe-Zn-N-C catalyst synthesized via a two-stage pyrolysis for the highly efficient oxygen reduction reaction in both acidic and alkaline media. Chem. Commun. 2019, 55, 13979–13982.

    CAS  Google Scholar 

  54. Liu, Q. T.; Liu, X. F.; Zheng, L. R.; Shui, J. L. The solid-phase synthesis of an Fe-N-C electrocatalyst for high-power proton-exchange membrane fuel cells. Angew. Chem., Int. Ed. 2018, 57, 1204–1208.

    CAS  Google Scholar 

  55. Gimme, S. Semiempirical GGA-type density functional constructed with a long-range dis persion correction. J. Comput. Chem. 2006, 27, 1787–1799.

    Google Scholar 

  56. Kresse, G.; Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 1996, 6, 15–50.

    CAS  Google Scholar 

  57. Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 1996, 54, 11169–11186.

    CAS  Google Scholar 

  58. Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 1999, 59, 1758–1775.

    CAS  Google Scholar 

  59. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77, 3865–3868.

    CAS  Google Scholar 

  60. Henkelman, G.; Uberuaga, B. P.; Jónsson, H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J. Chem. Phys. 2000, 113, 9901–9904.

    CAS  Google Scholar 

  61. Martyna, G. J.; Klein, M. L.; Tuckerman, M. Nosé-Hoover chains: The canonical ensemble via continuous dynamics. J. Chem. Phys. 1992, 97, 2635–2643.

    Google Scholar 

  62. Kattel, S.; Atanassov, P.; Kiefer, B. Stability, electronic and magnetic properties of in-plane defects in graphene: A first-principles study. J. Phys. Chem. C 2012, 116, 8161–8166.

    CAS  Google Scholar 

  63. Choi, C.; Back, S.; Kim, N. Y.; Lim, J.; Kim, Y. H.; Jung, Y. Suppression of hydrogen evolution reaction in electrochemical N2 reduction using single-atom catalysts: A computational guideline. ACS Catal. 2018, 8, 7517–7525.

    CAS  Google Scholar 

  64. Hunter, M. A.; Fischer, J. M. T. A.; Yuan, Q. H.; Hankel, M.; Searles, D. J. Evaluating the catalytic efficiency of paired, single-atom catalysts for the oxygen reduction reaction. ACS Catal. 2019, 9, 7660–7667.

    CAS  Google Scholar 

  65. Guo, X. Y.; Gu, J. X.; Lin, S. R.; Zhang, S. L.; Chen, Z. F.; Huang, S. P. Tackling the activity and selectivity challenges of electrocatalysts toward the nitrogen reduction reaction via atomically dispersed biatom catalysts. J. Am. Chem. Soc. 2020, 142, 5709–5721.

    CAS  Google Scholar 

  66. Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.; Lindqvist, L.; Kitchin, J. R.; Bligaard, T.; Jónsson, H. Origin of the overpotential for oxygen reduction at a fuel-cell cathode. J. Phys. Chem. B 2004, 108, 17886–17892.

    Google Scholar 

  67. Nørskov, J. K.; Bligaard, T.; Logadottir, A.; Kitchin, J. R.; Chen, J. G.; Pandelov, S.; Stimming, U. Trends in the Exchange Current for Hydrogen Evolution. J. Electrochem. Soc. 2005, 152, J23–J26.

    Google Scholar 

  68. Sun, Y. L.; Wang, J.; Liu, Q.; Xia, M. R.; Tang, Y. F.; Gao, F. M.; Hou, Y. L.; Tse, J.; Zhao, Y. F. Itinerant ferromagnetic half metallic cobalt-iron couples: Promising bifunctional electrocatalysts for ORR and OER. J. Mater. Chem. A 2019, 7, 27175–27185.

    CAS  Google Scholar 

  69. Yang, Y. Q.; Zhang, H.; Liang, Z. F.; Yin, Y. R.; Mei, B. B.; Song, F.; Sun, F. F.; Gu, S. Q.; Jiang, Z.; Wu, Y. E. et al. Role of local coordination in bimetallic sites for oxygen reduction: A theoretical analysis. J. Energy Chem. 2020, 44, 131–137.

    Google Scholar 

  70. Hu, R. M.; Li, Y. C.; Zeng, Q. W.; Shang, J. X. Role of active sites in N-coordinated Fe-Co dual-metal doped graphene for oxygen reduction and evolution reactions: A theoretical insight. Appl. Surf. Sci. 2020, 525, 146588.

    Google Scholar 

  71. Hu, R. M.; Shang, J. X. Quantum capacitance of transition metal and nitrogen co-doped graphenes as supercapacitors electrodes: A DFT study. Appl. Surf. Sci. 2019, 496, 143659.

    CAS  Google Scholar 

  72. Eftekhari, A. Electrocatalysts for hydrogen evolution reaction. Int. J. Hydrogen Energy 2017, 42, 11053–11077.

    CAS  Google Scholar 

  73. Gao, G. P.; O’Mullane, A. P.; Du, A. J. 2D MXenes: A new family of promising catalysts for the hydrogen evolution reaction. ACS Catal. 2017, 7, 494–500.

    CAS  Google Scholar 

  74. Tang, Q.; Jiang, D. E. Mechanism of hydrogen evolution reaction on 1T-MoS2 from first principles. ACS Catal. 2016, 6, 4953–1961.

    CAS  Google Scholar 

  75. Li, M. T.; Zhang, L. P.; Xu, Q.; Niu, J. B.; Xia, Z. H. N-doped graphene as catalysts for oxygen reduction and oxygen evolution reactions: Theoretical considerations. J. Catal. 2014, 314, 66–72.

    CAS  Google Scholar 

  76. Kattel, S.; Wang, G. F. Reaction pathway for oxygen reduction on FeN4 embedded graphene. J. Phys. Chem. Lett. 2014, 5, 452–456.

    CAS  Google Scholar 

  77. Nosé, S. A molecular dynamics method for simulations in the canonical ensemble. Mol. Phys. 1984, 52, 255–268.

    Google Scholar 

  78. Hoover, W. G. Canonical dynamics: Equilibrium phase-space distributions. Phys. Rev. A. 1985, 31, 1695–1697.

    CAS  Google Scholar 

Download references

Acknowledgements

The authors acknowledge the financial support from the National Natural Science Foundation of China under Grant Nos. 21673014 and 21975010. This research is supported by the high-performance computing (HPC) resources at Beihang University. The work is carried out at LvLiang Cloud Computing Center of China, and the calculations are performed on TianHe-2.

Author information

Authors and Affiliations

Authors

Corresponding authors

Correspondence to Jia-Xiang Shang or Jianglan Shui.

Electronic Supplementary Material

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Li, Y., Hu, R., Chen, Z. et al. Effect of Zn atom in Fe-N-C catalysts for electro-catalytic reactions: theoretical considerations. Nano Res. 14, 611–619 (2021). https://doi.org/10.1007/s12274-020-3072-6

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s12274-020-3072-6

Keywords

Navigation