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Lu et al. J Mater Inf 2024;4:31 https://dx.doi.org/10.20517/jmi.2024.65 Page 13 of 16

This study demonstrates that combining C N substrates with NHC coordination can significantly enhance
2
the performance of SACs for NRR. The findings provide universal guidelines for understanding NHC-
coordinated SACs and offer new insights into the rational design of high-performance NRR catalysts.

DECLARATIONS
Authors’ contributions
Made substantial contributions to the conception and design of this article, writing, and editing: Lu W, Xu J,
Liu W
Assisted in processing the data of DFT calculations: Lu W, Zheng D
Provided technical support for machine learning and completed analysis and processing of data: Zheng D,
Ye D
Performed data acquisition and interpretation: Lu W, Zheng D, Peng J, Gong X
Provided guidance and revised the manuscript: Xu J, Liu W

Availability of data and materials
The rata data supporting the findings of this study are available within this article and its Supplementary
Materials. Further data are available from the corresponding authors upon request.

Financial support and sponsorship
This work is supported by the National Natural Science Foundation of China (No.12075211) and the
Scientific Research Foundation of Zhejiang A&F University (No.2019FR005).

Conflicts of interest
All authors declared that there are no conflicts of interest.

Ethical approval and consent to participate
Not applicable.

Consent for publication
Not applicable.

Copyright
© The Author(s) 2024.

REFERENCES
1. Canfield DE, Glazer AN, Falkowski PG. The evolution and future of Earth's nitrogen cycle. Science 2010;330:192-6. DOI PubMed
2. Foster SL, Bakovic SIP, Duda RD, et al. Catalysts for nitrogen reduction to ammonia. Nat Catal 2018;1:490-500. DOI
3. Rosca V, Duca M, de Groot MT, Koper MT. Nitrogen cycle electrocatalysis. Chem Rev 2009;109:2209-44. DOI PubMed
4. Liu H. Ammonia synthesis catalyst 100 years: Practice, enlightenment and challenge. Chin J Catal 2014;35:1619-40. DOI
5. Lehnert N, Musselman BW, Seefeldt LC. Grand challenges in the nitrogen cycle. Chem Soc Rev 2021;50:3640-6. DOI PubMed
6. Smil V. Detonator of the population explosion. Nature 1999;400:415-415. DOI
7. Kyriakou V, Garagounis I, Vourros A, Vasileiou E, Stoukides M. An electrochemical haber-bosch process. Joule 2020;4:142-58. DOI
8. Chen JG, Crooks RM, Seefeldt LC, et al. Beyond fossil fuel-driven nitrogen transformations. Science 2018;360:eaar6611. DOI
9. Yu L, Li F. Pt dimer anchored vertically in defective BN monolayer as an efficient catalyst for N reduction: a DFT Study. Catalysts
2 2
2022;12:1387. DOI
10. Zhao X, Zhang X, Xue Z, Chen W, Zhou Z, Mu T. Fe nanodot-decorated MoS nanosheets on carbon cloth: an efficient and flexible
2
electrode for ambient ammonia synthesis. J Mater Chem A 2019;7:27417-22. DOI
11. Li S, Peng M, Song Y, et al. Screening transition metal and nonmetal atoms co-doped graphyne as efficient single-atom catalysts for
nitrogen reduction. Chem Eng J 2024;495:153275. DOI
12. Wang S, Shi L, Bai X, Li Q, Ling C, Wang J. Highly efficient photo-/electrocatalytic reduction of nitrogen into ammonia by dual-
metal sites. ACS Cent Sci 2020;6:1762-71. DOI PubMed PMC