Skip to main content
SpringerLink
Log in

Establishing a theoretical insight for penta-coordinated iron-nitrogen-carbon catalysts toward oxygen reaction

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

Abstract

Developing highly active iron-nitrogen-carbon catalysts for electrocatalytic oxygen reduction reactions (ORR) is pivotal to future energy technology. The penta-coordinated Fe-N-C with an augmented activity toward the oxygen reduction has been regarded as one of the promising candidates to replace platinum-based ORR catalysts. However, the lack of pertinent fundamental understanding hinders further optimizing the catalytic activity of such catalysts. Herein, through density functional theory (DFT) calculations, we systematically investigated the catalytic activity and ligand/metal coordination effects of 17 penta-coordinated Fe-N-C catalysts (labeled as FeNC-Xs, X denotes axial ligand). Our results not only show the theoretical overpotential of FeNC-Xs is lower than that of conventional tetra-coordinated Fe-N-C catalysts (labeled as FeNC), verifying the preeminent performance of FeNC-Xs, but also further indicate that the axial coordination effect of X ligands can decrease the orbital hybridization of Fe active center with ORR-relevant intermediates, sequentially accelerating the ORR. More importantly, we reveal that the catalytic activity of FeNC-Xs increases with a decreased electronegativity of X ligands, which can be utilized to describe the axial coordination effect for FeNC-Xs. These findings can deeply advance the understanding of penta-coordinated iron-nitrogen-carbon catalysts, which provide timely guidelines for designing optimum Fe-N-C based catalysts.

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

Access this article

Log in via an institution

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

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Chen, C.; Kang, Y. J.; Huo, Z. Y.; Zhu, Z. W.; Huang, W. Y.; Xin, H. L.; Snyder, J. D.; Li, D. G.; Herron, J. A.; Mavrikakis, M. et al. Highly crystalline multimetallic nanoframes with three-dimensional electrocatalytic surfaces. Science 2014, 343, 1339–1343.

    CAS  Google Scholar 

  2. Gao, F.; Zhao, G. L.; Wang, Z.; Bagayoko, D.; Liu, D. J. Catalytic reaction on FeN4/C site of nitrogen functionalized carbon nanotubes as cathode catalyst for hydrogen fuel cells. Catal. Commun. 2015, 62, 79–82.

    CAS  Google Scholar 

  3. Nie, Y.; Li, L.; Wei, Z. D. Recent advancements in Pt and Pt-free catalysts for oxygen reduction reaction. Chem. Soc. Rev. 2015, 44, 2168–2201.

    CAS  Google Scholar 

  4. Bing, Y. H.; Liu, H. S.; Zhang, L.; Ghosh, D.; Zhang, J. J. Nanostructured Pt-alloy electrocatalysts for PEM fuel cell oxygen reduction reaction. Chem. Soc. Rev. 2010, 39, 2184–2202.

    CAS  Google Scholar 

  5. Greeley, J.; Stephens, I. E. L.; Bondarenko, A. S.; Johansson, T. P.; Hansen, H. A.; Jaramillo, T. F.; Rossmeisl, J.; Chorkendorff, I.; Nørskov, J. K. Alloys of platinum and early transition metals as oxygen reduction electrocatalysts. Nat. Chem. 2009, 1, 552–556.

    CAS  Google Scholar 

  6. Dou, S.; Wang, X.; Wang, S. Y. Rational design of transition metal-based materials for highly efficient electrocatalysis. Small Methods 2019, 3, 1800211.

    Google Scholar 

  7. Ma, R. G.; Lin, G. X.; Zhou, Y.; Liu, Q.; Zhang, T.; Shan, G. C.; Yang, M. H.; Wang, J. C. A review of oxygen reduction mechanisms for metal-free carbon-based electrocatalysts. npj Comput. Mater. 2019, 5, 78.

    Google Scholar 

  8. Wu, G.; More, K. L.; Johnston, C. M.; Zelenay, P. High-performance electrocatalysts for oxygen reduction derived from polyaniline, iron, and cobalt. Science 2011, 332, 443–447.

    CAS  Google Scholar 

  9. Proietti, E.; Jaouen, F.; Lefèvre, 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 

  10. Wu, G. Current challenge and perspective of PGM-free cathode catalysts for PEM fuel cells. Front. Energy 2017, 11, 286–298.

    Google Scholar 

  11. Zhao, L.; Zhang, Y.; Huang, L. B.; Liu, X. Z.; Zhang, Q. H.; He, C.; Wu, Z. Y.; Zhang, L. J.; Wu, J. P.; Yang, W. L. et al. Cascade anchoring strategy for general mass production of high-loading single-atomic metal-nitrogen catalysts. Nat. Commun. 2019, 10, 1278.

    Google Scholar 

  12. Li, L. L.; Chang, X.; Lin, X. Y.; Zhao, Z. J.; Gong, J. L. Theoretical insights into single-atom catalysts. Chem. Soc. Rev. 2020, 49, 8156–8178.

    CAS  Google Scholar 

  13. Song, Z. X.; Zhang, L.; Doyle-Davis, K.; Fu, X. Z.; Luo, J. L.; Sun, X. L. Recent advances in MOF-derived single atom catalysts for electrochemical applications. Adv. Energy Mater. 2020, 10, 2001561.

    CAS  Google Scholar 

  14. 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 

  15. Gong, L. Y.; Zhang, H.; Wang, Y.; Luo, E. G.; Li, K.; Gao, L. Q.; Wang, Y. M.; Wu, Z. J.; Jin, Z.; Ge, J. J. et al. Bridge bonded oxygen ligands between approximated FeN4 sites confer the catalysts with high ORR performance. Angew. Chem., Int. Ed. 2020, 59, 13923–13928.

    CAS  Google Scholar 

  16. Han, Y. H.; Wang, Y. G.; Xu, R. R.; Chen, W. X.; Zheng, L. R.; Han, A. J.; Zhu, Y. Q.; Zhang, J.; Zhang, H.; Luo, J. et al. Electronic structure engineering to boost oxygen reduction activity by controlling the coordination of the central metal. Energy Environ. Sci. 2018, 11, 2348–2352.

    CAS  Google Scholar 

  17. Zhao, C. X.; Li, B. Q.; Liu, J. N.; Zhang, Q. Intrinsic electrocatalytic activity regulation of M-N-C single-atom catalysts for the oxygen reduction reaction. Angew. Chem., Int. Ed. 2021, 60, 4448–4463.

    CAS  Google Scholar 

  18. Wan, C. Z.; Duan, X. F.; Huang, Y. Molecular design of single-atom catalysts for oxygen reduction reaction. Adv. Energy Mater. 2020, 10, 1903815.

    CAS  Google Scholar 

  19. Wang, X.; Jia, Y.; Mao, X.; Liu, D. B.; He, W. X.; Li, J.; Liu, J. G.; Yan, X. C.; Chen, J.; Song, L. et al. Edge-rich Fe-N4 active sites in defective carbon for oxygen reduction catalysis. Adv. Mater. 2020, 32, 2000966.

    CAS  Google Scholar 

  20. Jiang, R.; Li, L.; Sheng, T.; Hu, G. F.; Chen, Y. G.; Wang, L. Y. Edge-site engineering of atomically dispersed Fe-N4 by selective C-N bond cleavage for enhanced oxygen reduction reaction activities. J. Am. Chem. Soc. 2018, 140, 11594–11598.

    CAS  Google Scholar 

  21. Ma, R. G.; Lin, G. X.; Ju, Q. J.; Tang, W.; Chen, G.; Chen, Z. H.; Liu, Q.; Yang, M. H.; Lu, Y. F.; Wang, J. C. Edge-sited Fe-N4 atomic species improve oxygen reduction activity via boosting O2 dissociation. Appl. Catal. B: Environ. 2020, 265, 118593.

    CAS  Google Scholar 

  22. Zhu, X. F.; Zhang, D. T.; Chen, C. J.; Zhang, Q. R.; Liu, R. S.; Xia, Z. H.; Dai, L. M.; Amal, R.; Lu, X. Y. Harnessing the interplay of Fe-Ni atom pairs embedded in nitrogen-doped carbon for bifunctional oxygen electrocatalysis. Nano Energy 2020, 71, 104597.

    CAS  Google Scholar 

  23. Li, H. X.; Wen, Y. L.; Jiang, M.; Yao, Y.; Zhou, H. H.; Huang, Z. Y.; Li, J. W.; Jiao, S. Q.; Kuang, Y. F.; Luo, S. L. Understanding of neighboring Fe−N4−C and Co−N4−C dual active centers for oxygen reduction reaction. Adv. Funct. Mater. 2021, 31, 2011289.

    CAS  Google Scholar 

  24. Zheng, X. N.; Yao, Y.; Wang, Y.; Liu, Y. Tuning the electronic structure of transition metals embedded in nitrogen-doped graphene for electrocatalytic nitrogen reduction: A first-principles study. Nanoscale 2020, 12, 9696–9707.

    CAS  Google Scholar 

  25. Li, Q. H.; Chen, W. X.; Xiao, H.; Gong, Y.; Li, Z.; Zheng, L. R.; Zheng, X. S.; Yan, W. S.; Cheong, W. C.; Shen, R. O. et al. Fe isolated single atoms on S, N codoped carbon by copolymer pyrolysis strategy for highly efficient oxygen reduction reaction. Adv. Mater. 2018, 30, 1800588.

    Google Scholar 

  26. Chen, Y. J.; Ji, S. F.; Zhao, S.; Chen, W. X.; Dong, J. C.; Cheong, W. C.; Shen, R. A.; Wen, X. D.; Zheng, L. R.; Rykov, A. I. et al. Enhanced oxygen reduction with single-atomic-site iron catalysts for a zinc-air battery and hydrogen-air fuel cell. Nat. Commun. 2018, 9, 5422.

    CAS  Google Scholar 

  27. Zhou, Y. Z.; Tao, X. F.; Chen, G. B.; Lu, R. H.; Wang, D.; Chen, M. X.; Jin, E. Q.; Yang, J.; Liang, H. W.; Zhao, Y. et al. Multilayer stabilization for fabricating high-loading single-atom catalysts. Nat. Commun. 2020, 11, 5892.

    CAS  Google Scholar 

  28. Tylus, U.; Jia, Q. Y.; Strickland, K.; Ramaswamy, N.; Serov, A.; Atanassov, P.; Mukerjee, S. Elucidating oxygen reduction active sites in pyrolyzed metal-nitrogen coordinated non-precious-metal electrocatalyst systems. J. Phys. Chem. C 2014, 118, 8999–9008.

    CAS  Google Scholar 

  29. Mun, Y.; Lee, S.; Kim, K.; Kim, S.; Lee, S.; Han, J. W.; Lee, J. Versatile strategy for tuning ORR activity of a single Fe-N4 site by controlling electron-withdrawing/donating properties of a carbon plane. J. Am. Chem. Soc. 2019, 141, 6254–6262.

    CAS  Google Scholar 

  30. Lin, Y. C.; Liu, P. Y.; Velasco, E.; Yao, G.; Tian, Z. Q.; Zhang, L. J.; Chen, L. Fabricating single-atom catalysts from chelating metal in open frameworks. Adv. Mater. 2019, 31, 1808193.

    Google Scholar 

  31. Yang, X.; Xia, D. S.; Kang, Y. Q.; Du, H. D.; Kang, F. Y.; Gan, L.; Li, J. Unveiling the axial hydroxyl ligand on Fe-N4-C electrocatalysts and its impact on the Ph-dependent oxygen reduction activities and poisoning kinetics. Adv. Sci. 2020, 7, 2000176.

    CAS  Google Scholar 

  32. Wang, Y.; Tang, Y. J.; Zhou, K. Self-adjusting activity induced by intrinsic reaction intermediate in Fe-N-C single-atom catalysts. J. Am. Chem. Soc. 2019, 141, 14115–14119.

    CAS  Google Scholar 

  33. Chen, Z. Q.; Huang, A. J.; Yu, K.; Cui, T. T.; Zhuang, Z. W.; Liu, S. J.; Li, J. Z.; Tu, R. Y.; Sun, K. A.; Tan, X. et al. Fe1N4−O1 site with axial Fe−O coordination for highly selective CO2 reduction over a wide potential range. Energy Environ. Sci. 2021, 14, 3430–3437.

    CAS  Google Scholar 

  34. Zhang, H. N.; Li, J.; Xi, S. B.; Du, Y. H.; Hai, X.; Wang, J. Y.; Xu, H. M.; Wu, G.; Zhang, J.; Lu, J. et al. A graphene-supported singleatom FeN5 catalytic site for efficient electrochemical CO2 reduction. Angew. Chem., Int. Ed. 2019, 58, 14871–14876.

    CAS  Google Scholar 

  35. Chen, H. H.; Guo, X.; Kong, X. D.; Xing, Y. L.; Liu, Y.; Yu, B. L.; Li, Q. X.; Geng, Z. G.; Si, R.; Zeng, J. Tuning the coordination number of Fe single atoms for the efficient reduction of CO2. Green Chem. 2020, 22, 7529–7536.

    CAS  Google Scholar 

  36. Xin, C. C.; Shang, W. Z.; Hu, J. W.; Zhu, C.; Guo, J. Y.; Zhang, J. W.; Dong, H. P.; Liu, W.; Shi, Y. T. Integration of morphology and electronic structure modulation on atomic iron-nitrogen-carbon catalysts for highly efficient oxygen reduction. Adv. Funct. Mater. 2022, 32, 2108345.

    CAS  Google Scholar 

  37. Hu, L. Y.; Dai, C. L.; Chen, L. W.; Zhu, Y. H.; Hao, Y. C.; Zhang, Q. H.; Gu, L.; Feng, X.; Yuan, S.; Wang, L. et al. Metal-triazolate-framework-derived FeN4Cl1 single-atom catalysts with hierarchical porosity for the oxygen reduction reaction. Angew. Chem., Int. Ed. 2021, 60, 27324–27329.

    CAS  Google Scholar 

  38. Li, Z.; Wu, R.; Xiao, S. H.; Yang, Y. C.; Lai, L.; Chen, J. S.; Chen, Y. Axial chlorine coordinated iron-nitrogen-carbon single-atom catalysts for efficient electrochemical CO2 reduction. Chem. Eng. J. 2022, 430, 132882.

    CAS  Google Scholar 

  39. Lin, L.; Li, H. B.; Yan, C. C.; Li, H. F.; Si, R.; Li, M. R.; Xiao, J. P.; Wang, G. X.; Bao, X. H. Synergistic catalysis over iron-nitrogen sites anchored with cobalt phthalocyanine for efficient CO2 electroreduction. Adv. Mater. 2019, 31, 1903470.

    CAS  Google Scholar 

  40. Kohn, W.; Sham, L. J. Self-consistent equations including exchanger and correlation effects. Phys. Rev. 1965, 140, A1133–A1138.

    Google Scholar 

  41. 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 

  42. 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 

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

    CAS  Google Scholar 

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

    CAS  Google Scholar 

  45. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys. 2010, 132, 154104.

    Google Scholar 

  46. Monkhorst, H. J.; Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B 1976, 13, 5188–5192.

    Google Scholar 

  47. Henkelman, G.; Arnaldsson, A.; Jónsson, H. A fast and robust algorithm for Bader decomposition of charge density. Comput. Mater. Sci. 2006, 36, 354–360.

    Google Scholar 

  48. Liu, Y.; Tuckerman, M. E. Generalized Gaussian moment thermostatting: A new continuous dynamical approach to the canonical ensemble. J. Chem. Phys. 2000, 112, 1685–1700.

    CAS  Google Scholar 

  49. Deringer, V. L.; Tchougréeff, A. L.; Dronskowski, R. Crystal orbital Hamilton population (COHP) analysis as projected from plane-wave basis sets. J. Phys. Chem. A 2011, 115, 5461–5466.

    CAS  Google Scholar 

  50. Wang, V.; Xu, N.; Liu, J. C.; Tang, G.; Geng, W. T. VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code. Comput. Phys. Commun. 2021, 267, 108033.

    CAS  Google Scholar 

  51. Momma, K.; Izumi, F. VESTA: A three-dimensional visualization system for electronic and structural analysis. J. Appl. Cryst. 2008, 41, 653–658.

    CAS  Google Scholar 

  52. 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 

  53. Xie, Z. M.; Chen, M. W.; Peera, S. G.; Liu, C.; Yang, H.; Qi, X. P.; Kumar, U. P.; Liang, T. X. Theoretical study on a nitrogen-doped graphene nanoribbon with edge defects as the electrocatalyst for oxygen reduction reaction. ACS Omega 2020, 5, 5142–5149.

    CAS  Google Scholar 

  54. Yan, M.; Dai, Z. X.; Chen, S. N.; Dong, L. J.; Zhang, X. L.; Xu, Y. J.; Sun, C. H. Single-iron supported on defective graphene as efficient catalysts for oxygen reduction reaction. J. Phys. Chem. C 2020, 124, 13283–13290.

    CAS  Google Scholar 

  55. Gallenkamp, C.; Kramm, U. I.; Krewald, V. Spectroscopic discernibility of dopants and axial ligands in pyridinic FeN4 environments relevant to single-atom catalysts. Chem. Commun. 2021, 57, 859–862.

    CAS  Google Scholar 

  56. Yang, X. F.; Wang, A. Q.; Qiao, B. T.; Li, J.; Liu, J. Y.; Zhang, T. Single-atom catalysts: A new frontier in heterogeneous catalysis. Acc. Chem. Res. 2013, 46, 1740–1748.

    CAS  Google Scholar 

  57. Jain, D.; Zhang, Q.; Gustin, V.; Hightower, J.; Gunduz, S.; Co, A. C.; Miller, J. T.; Asthagiri, A.; Ozkan, U. S. Experimental and DFT investigation into chloride poisoning effects on nitrogen-coordinated iron-carbon (FeNC) catalysts for oxygen reduction reaction. J. Phys. Chem. C 2020, 124, 10324–10335.

    CAS  Google Scholar 

  58. Xu, H.; Wang, D.; Yang, P. X.; Liu, A. M.; Li, R. P.; Li, Y.; Xiao, L. H.; Zhang, J. Q.; An, M. Z. A theoretical study of atomically dispersed MN4/C (M = Fe or Mn) as a high-activity catalyst for the oxygen reduction reaction. Phys. Chem. Chem. Phys. 2020, 22, 28297–28303.

    CAS  Google Scholar 

  59. Shang, R.; Steinmann, S. N.; Xu, B. Q.; Sautet, P. Mononuclear Fe in N-doped carbon: Computational elucidation of active sites for electrochemical oxygen reduction and oxygen evolution reactions. Catal. Sci. Technol. 2020, 10, 1006–1014.

    CAS  Google Scholar 

  60. Kim, D.; Shi, J. J.; Liu, Y. Y. Substantial impact of charge on electrochemical reactions of two-dimensional materials. J. Am. Chem. Soc. 2018, 140, 9127–9131.

    CAS  Google Scholar 

  61. Zhao, X. H.; Liu, Y. Y. Unveiling the active structure of single nickel atom catalysis: Critical roles of charge capacity and hydrogen bonding. J. Am. Chem. Soc. 2020, 142, 5773–5777.

    CAS  Google Scholar 

  62. Zhao, X. H.; Liu, Y. Y. Origin of selective production of hydrogen peroxide by electrochemical oxygen reduction. J. Am. Chem. Soc. 2021, 143, 9423–9428.

    CAS  Google Scholar 

  63. Man, I. C.; Su, H. Y.; Calle-Vallejo, F.; Hansen, H. A.; Martínez, J. I.; Inoglu, N. G.; Kitchin, J.; Jaramillo, T. F.; Nørskov, J. K.; Rossmeisl, J. Universality in oxygen evolution electrocatalysis on oxide surfaces. ChemCatChem 2011, 3, 1159–1165.

    CAS  Google Scholar 

  64. Wannakao, S.; Maihom, T.; Kongpatpanich, K.; Limtrakul, J.; Promarak, V. Halogen substitutions leading to enhanced oxygen evolution and oxygen reduction reactions in metalloporphyrin frameworks. Phys. Chem. Chem. Phys. 2017, 19, 29540–29548.

    CAS  Google Scholar 

  65. Hu, R. M.; Li, Y. C.; Wang, F. H.; Shang, J. X. Rational prediction of multifunctional bilayer single atom catalysts for the hydrogen evolution, oxygen evolution and oxygen reduction reactions. Nanoscale 2020, 12, 20413–20424.

    CAS  Google Scholar 

  66. 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 

  67. Liao, X. B.; Lu, R. H.; Xia, L. X.; Liu, Q.; Wang, H.; Zhao, K.; Wang, Z. Y.; Zhao, Y. Density functional theory for electrocatalysis. Energy Environ. Mater. 2022, 5, 157–185.

    CAS  Google Scholar 

  68. Rossmeisl, J.; Qu, Z. W.; Zhu, H.; Kroes, G. J.; Nørskov, J. K. Electrolysis of water on oxide surfaces. J. Electroanal. Chem. 2007, 607, 83–89.

    CAS  Google Scholar 

  69. Seo, M. H.; Higgins, D.; Jiang, G. P.; Choi, S. M.; Han, B.; Chen, Z. W. Theoretical insight into highly durable iron phthalocyanine derived non-precious catalysts for oxygen reduction reactions. J. Mater. Chem. A 2014, 2, 19707–19716.

    CAS  Google Scholar 

  70. Sun, Y. M.; Sun, S. N.; Yang, H. T.; Xi, S. B.; Gracia, J.; Xu, Z. J. Spin-related electron transfer and orbital interactions in oxygen electrocatalysis. Adv. Mater. 2020, 32, 2003297.

    CAS  Google Scholar 

  71. Liu, W. G.; Zhang, L. L.; Liu, X.; Liu, X. Y.; Yang, X. F.; Miao, S.; Wang, W. T.; Wang, A. Q.; Zhang, T. Discriminating catalytically active FeNx species of atomically dispersed Fe-N-C catalyst for selective oxidation of the C-H bond. J. Am. Chem. Soc. 2017, 139, 10790–10798.

    CAS  Google Scholar 

  72. Ramaswamy, N.; Tylus, U.; Jia, Q. Y.; Mukerjee, S. Activity descriptor identification for oxygen reduction on nonprecious electrocatalysts: Linking surface science to coordination chemistry. J. Am. Chem. Soc. 2013, 135, 15443–15449.

    CAS  Google Scholar 

  73. Putz, M. V.; Russo, N.; Sicilia, E. About the Mulliken electronegativity in DFT. Theor. Chem. Acc. 2005, 114, 38–45.

    CAS  Google Scholar 

Download references

Acknowledgments

The work in this paper was supported in part by Foshan Xianhu Laboratory of the Advanced Energy Science and Technology Guangdong Laboratory (No. XHT2020-003), the China Postdoctoral Science Foundation (No. 2021M692490), and the Fundamental Research Funds for the Central Universities (No. WUT:2020III029, 2020IVA100).

Author information

Author notes

  1. Ruihu Lu, Chenxi Quan, and Chengyi Zhang contributed equally to this work.

Authors and Affiliations

  1. State Key Laboratory of Silicate Materials for Architectures, International School of Materials Science and Engineering, Wuhan University of Technology, Wuhan, 430070, China

    Ruihu Lu, Chenxi Quan, Chengyi Zhang, Qiu He, Xiaobin Liao, Zhaoyang Wang & Yan Zhao

  2. The Institute of Technological Sciences, Wuhan University, Wuhan, 430072, China

    Chengyi Zhang & Yan Zhao

Authors
  1. Ruihu Lu
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Chenxi Quan
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Chengyi Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Qiu He
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Xiaobin Liao
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Zhaoyang Wang
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Yan Zhao
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding authors

Correspondence to Xiaobin Liao, Zhaoyang Wang or Yan Zhao.

Electronic Supplementary Material

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Lu, R., Quan, C., Zhang, C. et al. Establishing a theoretical insight for penta-coordinated iron-nitrogen-carbon catalysts toward oxygen reaction. Nano Res. 15, 6067–6075 (2022). https://doi.org/10.1007/s12274-022-4318-2

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s12274-022-4318-2

Keywords

Search

Navigation