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Updated: Aug 5, 2026

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
Published on: December 6, 2021
Study on C-N coupling reactions and catalytic mechanisms of modified boron nitride for urea synthesis: from nitrogen
Shuxin Li1, Yu Zhang1, Tianxing Wu2
1School of Science, Huzhou Normal University Huzhou Zhejiang 313000 China mmhan@zjhu.edu.cn.
Abstract:
Urea is a key chemical for agriculture and industry, yet its conventional synthesis is energy-intensive and environmentally unfriendly. Electrocatalytic C-N coupling offers a sustainable alternative for urea production under mild conditions; however, significant challenges remain. Herein, density functional theory (DFT) is employed to investigate Fe- and Co-decorated defective boron nitride (BN) monolayers with mono-vacancies (VB, VN) and divacancies (VBB, VBN) as electrocatalysts. Their structural stability, activation of N2, corresponding reaction mechanism and selectivity for urea synthesis are comprehensively analyzed. Among the studied systems, Fe-VBN exhibits the lowest thermodynamic limiting potential of -0.413 V. In contrast, despite a compromised limiting potential of -0.715 V, the FeCo-VBB shows superior thermodynamic selectivity. This study provides insights into the C-N coupling mechanism on defective BN materials and may inform the rational design of electrocatalysts for urea synthesis.
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