Citation: Jiahe Peng, Xiao Wang, Zheng Wang, Bin Liu, Peng Zhang, Xin Li, Neng Li. Uncovering the Mechanism for Urea Electrochemical Synthesis by Coupling N₂ and CO₂ on Mo₂C-MXene[J]. Chinese Journal of Structural Chemistry, ;2022, 41(9): 220909. doi: 10.14102/j.cnki.0254-5861.2022-0100 shu

Uncovering the Mechanism for Urea Electrochemical Synthesis by Coupling N₂ and CO₂ on Mo₂C-MXene

Jiahe Peng ^{1, 2} ,
Xiao Wang ^{1, 2} ,
Zheng Wang ^{1, 2} ,
Bin Liu ³ ,
Peng Zhang ⁴ ,
Xin Li ^5,, ,
Neng Li ^{1, 2,,}

1.
State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan 430070, China
2.
Shenzhen Research Institute of Wuhan University of Technology, Shenzhen 518000, China
3.
School of Materials Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, China
4.
State Center for International Cooperation on Designer Low-Carbon & Environmental Materials (CDLCEM), School of Materials Science and Engineering, Zhengzhou University, Zhengzhou 450001, China
5.
Institute of Biomass Engineering, Key Laboratory of Energy Plants Resource and Utilization, Ministry of Agriculture and Rural Affairs, South China Agricultural University, Guangzhou 510642, China

Corresponding author: Xin Li, xinli@scau.edu.cn Neng Li, lineng@whut.edu.cn
Received Date: 6 May 2022
Accepted Date: 30 July 2022
Available Online: 17 August 2022

Figures(10)

In this work, the catalytic activities of Mo₂C-MXene for the co-synthesis of urea from N₂ and CO₂ are reported by well-defined density functional theory (DFT) method. The calculated results show that the presence of surface functional groups is not conducive to the CO₂/N₂ (C/N) coupling process in urea synthesis reaction. The exposed Mo₂C on the surface can realize urea synthesis at the limit point of 0.69 eV, but the large transition state energy barrier (1.50 eV) indicates that bare Mo₂C is not a promising urea catalyst. Loading single atoms can improve the urea synthesis performance of bare Mo₂C. The energy barrier of urea synthesis reaction and the transition state energy barrier of C/N coupling reaction have dropped significantly by the atomic loading of Fe and Ti on bare Mo₂C. Moreover, Ti doped Mo₂C exhibits better catalytic selectivity toward urea production, making it an excellent catalyst for urea synthesis. We hope this work can pave the way for the electrochemical synthesis of urea.
- urea synthesis,
- N₂ and CO₂ coupling,
- electrocatalysis,
- MXene,
- DFT
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Uncovering the Mechanism for Urea Electrochemical Synthesis by Coupling N2 and CO2 on Mo2C-MXene

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Uncovering the Mechanism for Urea Electrochemical Synthesis by Coupling N₂ and CO₂ on Mo₂C-MXene