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Chi et al. J. Mater. Inf. 2025, 5, 11 Journal of
DOI: 10.20517/jmi.2024.49
Materials Informatics

Research Article Open Access

Design of Fe Mo@γ-GDY triatomic catalyst for
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electrocatalytic urea synthesis of N and CO: a
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theoretical study

Linyuan Chi, Tonghui Wang * , Qing Jiang *
Key Laboratory of Automobile Materials (Jilin University), Ministry of Education, and School of Materials Science and
Engineering, Jilin University, Changchun 130022, Jilin, China.

* Correspondence to: Prof. Tonghui Wang, Prof. Qing Jiang, Key Laboratory of Automobile Materials (Jilin University), Ministry
of Education, and School of Materials Science and Engineering, Jilin University, 5988 Renmin Street, Changchun 130022, Jilin,
China. E-mail: twang@jlu.edu.cn; jiangq@jlu.edu.cn
How to cite this article: Chi, L.; Wang, T.; Jiang, Q. Design of Fe Mo@γ-GDY triatomic catalyst for electrocatalytic urea synthesis
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of N and CO: a theoretical study. J. Mater. Inf. 2025, 5, 11. https://dx.doi.org/10.20517/jmi.2024.49
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Received: 24 Sep 2024 First Decision: 20 Nov 2024 Revised: 25 Dec 2024 Accepted: 30 Dec 2024 Published: 13 Feb 2025
Academic Editors: Fengyu Li, Yong Xu Copy Editor: Pei-Yun Wang Production Editor: Pei-Yun Wang

Abstract
While urea is widely used as a chemical raw material, its precursor ammonia (NH ) has traditionally been
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synthesized under high-temperature/pressure conditions, leading to not only huge energy consumption but also
serious CO emission. Here, we present a groundbreaking catalyst design approach, which optimizes adsorption
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configurations and reaction pathways by controlling the adsorption energies of each intermediate in the reaction,
thus enhancing catalytic performance. Via density functional theory (DFT) calculations, we designed a triatomic
catalyst [i.e., Fe Mo@γ-graphdiyne (γ-GDY)] with a limiting potential of -0.22 V and a C-N coupling energy barrier
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of 0.34 eV. Notably, the Fe Mo@γ-GDY catalyst presents a high selectivity and robust antioxidation capabilities
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under applied potentials. Our comprehensive analysis elucidates the factors affecting the limiting potential and C-N
coupling energy barrier. These insights significantly contribute to the advancement of catalyst design strategies for
electrocatalytic urea synthesis, offering a more efficient and eco-friendly alternative to traditional methods.

Keywords: Electrocatalytic urea synthesis, catalyst design, transition metals, graphdiyne, density functional theory
calculations

© The Author(s) 2025. Open Access This article is licensed under a Creative Commons Attribution 4.0
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