Citation: Yaxin Zhao, Yaowei Xiang, Meijie Wang, Yuxing Lin, Zi-Zhong Zhu, Shunqing Wu, Xinrui Cao. Synergistic surface engineering of BCN catalysts: Boosting NO electroreduction to NH₃ via compositional tuning and electron-rich edge stabilization[J]. Chinese Chemical Letters, ;2026, 37(12): 112768. doi: 10.1016/j.cclet.2026.112768 shu

Synergistic surface engineering of BCN catalysts: Boosting NO electroreduction to NH₃ via compositional tuning and electron-rich edge stabilization

Yaxin Zhao ^a ,
Yaowei Xiang ^a ,
Meijie Wang ^a ,
Yuxing Lin ^a ,
Zi-Zhong Zhu ^a ,
Shunqing Wu ^a ,
Xinrui Cao ^{a, b, *,}

a.
Department of Physics, Xiamen University, Xiamen 361005, China
b.
Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, China

xinruicao@xmu.edu.cn

Received Date: 15 October 2025
Revised Date: 6 March 2026
Accepted Date: 13 April 2026
Available Online: 15 April 2026

Figures(5)

The development of novel materials beyond traditional candidates is critically important for advancing NO reduction reaction (NORR) applications. Inspired by the recent advance in topological catalysis and carbon biphenylene synthesis, we report the catalytic mechanism and selectivity of NORR on a two-dimensional boron-carbon-nitride (BCN) biphenylene network, an isoelectronic analogue of carbon biphenylene with nontrivial topological properties. This structure comprises boron, carbon, and nitrogen atoms in a 1:1:1 stoichiometric ratio. Using density functional theory (DFT) and the constant-potential method (CPM), we systematically investigated the thermodynamic and kinetic processes of the electrocatalytic conversion of nitric oxide (NO) to ammonia (NH₃) on this BCN material. Electron-deficient boron sites and robust edge states are responsible for the enhanced NO capture capabilities. Notably, the BCN nanoribbons with a zigzag edge exhibit superior NORR activity and selectivity. These results demonstrate that the topological BCN biphenylene network holds significant potential as a non-precious catalyst for NORR. Its distinctive zigzag-type nanoribbon structure offers crucial insights, guiding the advancement of vertically oriented materials for NORR catalysis.
- BCN topological monolayer materials,
- NORR,
- Ammonia synthesis,
- First-principles calculations,
- Constant-potential method,
- ZBCNR
1. [1]
  Q. Fan, L. Yan, M.W. Tripp, et al., Science 372 (2021) 852–856. doi: 10.1126/science.abg4509
2. [2]
  P.F. Liu, J. Li, C. Zhang, et al., Phys. Rev. B 104 (2021) 235422. doi: 10.1103/PhysRevB.104.235422
3. [3]
  P. García-García, M. Müller, A. Corma, Chem. Sci. 5 (2014) 2979–3007. doi: 10.1039/c4sc00265b
4. [4]
  R.R. Katzbear, Y. Zhu, Z. Mao, R.E. Schaak, ChemCatChem 14 (2022) e202101714. doi: 10.1002/cctc.202101714
5. [5]
  C. Tang, H.F. Wang, X. Chen, et al., Adv. Mater. 28 (2016) 6845–6851. doi: 10.1002/adma.201601406
6. [6]
  X. Zhang, L. Wang, M. Li, et al., Mater. Today 67 (2023) 23–32. doi: 10.1117/12.3004689
7. [7]
  Y. Luo, C. Ren, Y. Xu, et al., Sci. Rep. 11 (2021) 19008. doi: 10.1038/s41598-021-98261-9
8. [8]
  T. Liu, Y. Jing, Y. Li, J. Phys. Chem. Lett. 12 (2021) 12230–12234. doi: 10.1021/acs.jpclett.1c03851
9. [9]
  C. Guo, X. Zhang, Y. Wang, et al., ChemPhysChem 24 (2023) e202300531. doi: 10.1002/cphc.202300531
10. [10]
  Z. Feng, B. Zhang, R. Li, et al., J. Power. Sources 558 (2023) 232613. doi: 10.1016/j.jpowsour.2022.232613
11. [11]
  J. Hao, Z. Zhao, C. Chen, et al., Sustain. Energy Fuels 6 (2022) 3446–3452. doi: 10.1039/d2se00658h
12. [12]
  F. Chen, X. Zhang, B. Jia, et al., Appl. Surf. Sci. 687 (2025) 162279. doi: 10.1016/j.apsusc.2024.162279
13. [13]
  M.R. Sahoo, A. Ray, R. Ahuja, N. Singh, Int. J. Hydrogen. Energy 48 (2023) 10545–10554. doi: 10.1016/j.ijhydene.2022.11.298
14. [14]
  K. Ren, H. Shu, W. Huo, Z. Cui, Y. Xu, Nanotechnology 33 (2022) 345701. doi: 10.1088/1361-6528/ac6f64
15. [15]
  M.R. Li, X.W. Chen, Z.Z. Lin, Int. J. Hydrogen. Energy 62 (2024) 520–531. doi: 10.1016/j.ijhydene.2024.03.096
16. [16]
  Z. Wang, Z. Yin, Y. Gao, et al., J. Mater. Chem. A 12 (2024) 2748–2759. doi: 10.1039/d3ta06525a
17. [17]
  Z. Feng, T. Ma, R. Li, et al., Mol. Catal. 530 (2022) 112579.
18. [18]
  K. Pandiyan, D.K.D. Chittibabu, H.T. Chen, ACS Appl. Energy Mater. 7 (2024) 10758–10769. doi: 10.1021/acsaem.4c02582
19. [19]
  A. Kumar, P. Parida, Nanoscale 16 (2024) 13131–13147. doi: 10.1039/d4nr01386g
20. [20]
  G.F. Yang, H.X. Song, D. Wang, H. Wang, H.Y. Geng, Phys. Rev. B 109 (2024) 125424. doi: 10.1103/PhysRevB.109.125424
21. [21]
  J. Long, S. Chen, Y. Zhang, et al., Angew. Chem. Int. Ed. 59 (2020) 9711–9718. doi: 10.1002/anie.202002337
22. [22]
  G.F. Chen, Y. Yuan, H. Jiang, et al., Nat. Energy 5 (2020) 605–613. doi: 10.1038/s41560-020-0654-1
23. [23]
  J. Gao, B. Jiang, C. Ni, et al., Appl. Catal. B: Environ. 254 (2019) 391–402. doi: 10.1016/j.apcatb.2019.05.016
24. [24]
  M. Chen, J. Ma, Y. Feng, et al., Coord. Chem. Rev. 535 (2025) 216612. doi: 10.1016/j.ccr.2025.216612
25. [25]
  Y. Wang, L. Zhang, C. Wang, et al., Chem. Commun. 61 (2025) 4399–4402. doi: 10.1039/d4cc06595f
26. [26]
  Z. Sun, R. Niu, S. Shang, et al., Nat. Commun. 16 (2025) 8837. doi: 10.1038/s41467-025-63923-z
27. [27]
  K. Chen, D. Ma, Y. Zhang, et al., Adv. Mater. 36 (2024) 2402160. doi: 10.1002/adma.202402160
28. [28]
  Z. Sun, R. Niu, S. Shang, R. Liang, K. Chu, Nano Res. Energy 4 (2025) e9120198. doi: 10.26599/NRE.2025.9120198
29. [29]
  J. Wu, R.M. Yadav, M. Liu, et al., ACS Nano 9 (2015) 5364–5371. doi: 10.1021/acsnano.5b01079
30. [30]
  N. Saeidi, M.D. Esrafili, J.J. Sardroodi, Appl. Surf. Sci. 544 (2021) 148869. doi: 10.1016/j.apsusc.2020.148869
31. [31]
  W. Chen, Y. Xiang, Z. Wu, et al., Appl. Surf. Sci. 637 (2023) 157887. doi: 10.1016/j.apsusc.2023.157887
32. [32]
  Y. Xiang, M. Wang, Y. Lin, et al., J. Phys. Chem. Lett. 16 (2025) 475–482. doi: 10.1021/acs.jpclett.4c03349
33. [33]
  Q. Wu, H. Wang, S. Shen, et al., J. Mater. Chem. A 9 (2021) 5434–5441. doi: 10.1039/d0ta11209g
34. [34]
  J. Wu, Y. Yu, J. Colloid. Interface Sci. 623 (2022) 432–444. doi: 10.1016/j.jcis.2022.05.034
35. [35]
  S. Ji, J. Zhao, New. J. Chem. 42 (2018) 16346–16353. doi: 10.1039/c8nj03279c
36. [36]
  J. Wang, C. Sun, L. Sheng, et al., Chin. Chem. Lett. 37 (2026) 110974. doi: 10.1016/j.cclet.2025.110974
37. [37]
  T. Yan, S. Wang, S. Lang, et al., J. Colloid. Interface Sci. 683 (2025) 1067–1076. doi: 10.1016/j.jcis.2024.12.243
38. [38]
  Y. Wu, J. Lv, F. Xie, et al., J. Colloid. Interface Sci. 656 (2024) 155–167. doi: 10.3847/1538-4357/ad509f
39. [39]
  Y. Zang, Q. Wu, S. Wang, et al., J. Phys. Chem. Lett. 13 (2022) 527–535. doi: 10.1021/acs.jpclett.1c03938
40. [40]
  Z. Zhang, W. Li, M.F. Yuen, et al., Nano Energy 18 (2015) 196–204. doi: 10.1016/j.nanoen.2015.10.014
41. [41]
  S.B. Roy, K. Akbar, J.H. Jeon, et al., J. Mater. Chem. A 7 (2019) 20590. doi: 10.1039/c9ta07388d
42. [42]
  S. Chaitoglou, Y. Ma, R. Ospina, et al., ACS Appl. Nano Mater. 7 (2024) 22631–22639. doi: 10.1021/acsanm.4c03320
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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Synergistic surface engineering of BCN catalysts: Boosting NO electroreduction to NH3 via compositional tuning and electron-rich edge stabilization

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通讯作者: 陈斌, bchen63@163.com

Synergistic surface engineering of BCN catalysts: Boosting NO electroreduction to NH₃ via compositional tuning and electron-rich edge stabilization