Citation: Jiajun Wang, Chen Sun, Li Sheng, Zhiwen Zhuo, Shujuan Li, Jiayao Wang, Weiyi Wang, Jinbo Sun, Juqian Yang, Ke Xu, Shulai Lei. Unveiling the electrocatalytic potential of main-group metal-embedded BC₃ monolayer for highly efficient NO reduction to NH₃[J]. Chinese Chemical Letters, ;2026, 37(5): 110974. doi: 10.1016/j.cclet.2025.110974 shu

Unveiling the electrocatalytic potential of main-group metal-embedded BC₃ monolayer for highly efficient NO reduction to NH₃

Jiajun Wang ^a ,
Chen Sun ^a ,
Li Sheng ^b ,
Zhiwen Zhuo ^c ,
Shujuan Li ^{d, *,} ,
Jiayao Wang ^d ,
Weiyi Wang ^{c, *,} ,
Jinbo Sun ^d ,
Juqian Yang ^d ,
Ke Xu ^d ,
Shulai Lei ^{d, e, *,}

a.
Tianjin Key Laboratory of Structure and Performance for Functional Molecules, College of Chemistry, Tianjin Normal University, Tianjin 300387, China
b.
Hefei Metrology and Testing Center, Hefei 230088, China
c.
Department of Chemical Physics & Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei 230026, China
d.
School of Physics and Electronic Engineering, Hubei Key Laboratory of Low Dimensional Optoelectronic Materials and Devices, Hubei University of Arts and Science, Xiangyang 441053, China
e.
Hubei Longzhong Laboratory, Xiangyang 441053, China

11724@hbuas.edu.cn

dancingw@ustc.edu.cn

sllei@hbuas.edu.cn

Received Date: 16 October 2024
Revised Date: 4 February 2025
Accepted Date: 18 February 2025
Available Online: 18 February 2025

Figures(5)

Electrochemical NO reduction reaction (NORR) has gained extensive attention as a promising approach to achieve both harmful NO removal and ambient NH₃ production. Main-group metal-based single-atom catalysts (SACs) hold great promise for electrocatalysis but still lack adequate investigation. Herein, by means of the first-principles calculations, we systematically explore the potential of main-group metal-embedded BC₃ monolayer (denoted as M@V_B and M@V_C, M = Mg, Ca, Al, Ga, In, Ge, Sn, Sb, and Bi) as highly efficient SACs for the NORR toward NH₃ synthesis. After examining the structural stability, NO adsorbability, NORR catalytic performance, and NH₃ selectivity, we screen Al@V_B, Ga@V_B, and Ge@V_C out of 18 candidate systems. Remarkably, NO can be adsorbed and activated on them with moderate ΔG_^*NO of -1.27~-1.90 eV, and spontaneously reduced into NH₃ without any limiting potential. Moreover, the three screened candidates can effectively inhibit the production of N₂O/N₂ byproducts under high NO converge, as well as the competing hydrogen evolution reaction (HER). Our work not only offers several high-efficiency NORR electrocatalysts, but also guides the rational design of potential main-group metal-based SACs.
- BC₃ monolayer,
- Single-atom catalysts,
- Main-group metals,
- Electrocatalytic NO reduction,
- First-principles calculations
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

Unveiling the electrocatalytic potential of main-group metal-embedded BC3 monolayer for highly efficient NO reduction to NH3

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通讯作者: 陈斌, bchen63@163.com

Unveiling the electrocatalytic potential of main-group metal-embedded BC₃ monolayer for highly efficient NO reduction to NH₃