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
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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