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Mechanism of C-N bonds formation in electrocatalytic urea production revealed by ab initio molecular dynamics simulation

Xin Liu1*, Yan Jiao1, Yao Zheng1, Mietek Jaroniec2, Shi-Zhang Qiao1

1 School of Chemical Engineering and Advanced Materials, The University of Adelaide, Adelaide, SA 5005, Australia

2 Department of Chemistry and Biochemistry & Advanced Materials and Liquid Crystal Institute, Kent State University, Kent, OH 44242, USA

* Corresponding authors emails: liuxin_hit@163.com
DOI10.24435/materialscloud:8t-6e [version v1]

Publication date: Sep 26, 2022

How to cite this record

Xin Liu, Yan Jiao, Yao Zheng, Mietek Jaroniec, Shi-Zhang Qiao, Mechanism of C-N bonds formation in electrocatalytic urea production revealed by ab initio molecular dynamics simulation, Materials Cloud Archive 2022.120 (2022), doi: 10.24435/materialscloud:8t-6e.


Electrosynthesis of urea from CO2 and NOX provides an exceptional opportunity for human society, given the increasingly available renewable energy. To raise the overall electrosynthesis efficiency, the most critical reaction step for such electrosynthesis, C-N coupling, needs to be significantly improved. The C-N coupling can only happen at a narrow potential window, generally in the low overpotential region, and a fundamental understanding of the C-N coupling is needed for further development of this strategy. In this regard, we performed ab initio Molecular Dynamics (AIMD) simulations to reveal the origin of C-N coupling under a small electrode potential window with both the dynamic nature of water as a solvent, and the electrode potentials considered. We explored the key reaction networks for urea formation on Cu(100) surface in neutral electrolytes. Our work shows excellent agreement with experimentally observed selectivity under different potentials on the Cu electrode. We discovered that the *NH and *CO are the key precursors for C-N bonds formation at low overpotential, while at high overpotential the C-N coupling occurs between adsorbed *NH and solvated CO. These insights provide vital information for future spectroscopic measurements and enable us to design new electrochemical systems for more value-added chemicals.

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250.9 MiB AIMD trajectory


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External references

Journal reference
Liu X., Jiao Y., Zheng Y., Jaroniec M., Qiao S.Z., submitted to Nature Communications


Electrocatalysis AIMD NOx reduction

Version history:

2022.120 (version v1) [This version] Sep 26, 2022 DOI10.24435/materialscloud:8t-6e