Active MoS2-based electrode for green ammonia synthesis

doi:10.1016/j.cjche.2023.06.027

中国化学工程学报 ›› 2024, Vol. 65 ›› Issue (1): 268-275.DOI: 10.1016/j.cjche.2023.06.027

• Full Length Article • 上一篇下一篇

Active MoS₂-based electrode for green ammonia synthesis

Xin Liu¹, Lei Yang¹, Tao Wei¹, Shanping Liu², Beibei Xiao^1,2

1 School of Energy and Power Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China;
2 Institute Charles Gerhardt Montpellier, UMR-5253, Université de Montpellier, CNRS, ENSCM, Place E. Bataillon, 34095 Montpellier Cedex 05, France

收稿日期:2023-03-28 修回日期:2023-06-08 出版日期:2024-01-28 发布日期:2024-04-17
通讯作者: Beibei Xiao,Tel.:+86 137 7535 8009. E-mail:xiaobb11@mails.jlu.edu.cn
基金资助:
The authors greatly acknowledge the financial support from the National Natural Science Foundation of China (21503097, 52130101, 51701152, 21806023, and 51702345) and China Scholarship Council (202008320215).

Active MoS₂-based electrode for green ammonia synthesis

Xin Liu¹, Lei Yang¹, Tao Wei¹, Shanping Liu², Beibei Xiao^1,2

1 School of Energy and Power Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China;
2 Institute Charles Gerhardt Montpellier, UMR-5253, Université de Montpellier, CNRS, ENSCM, Place E. Bataillon, 34095 Montpellier Cedex 05, France

Received:2023-03-28 Revised:2023-06-08 Online:2024-01-28 Published:2024-04-17
Contact: Beibei Xiao,Tel.:+86 137 7535 8009. E-mail:xiaobb11@mails.jlu.edu.cn
Supported by:
The authors greatly acknowledge the financial support from the National Natural Science Foundation of China (21503097, 52130101, 51701152, 21806023, and 51702345) and China Scholarship Council (202008320215).

摘要/Abstract

摘要： Nitrogen electro-reduction under mild conditions is one promising alternative approach of the energyconsuming Haber-Bosch process for the artificial ammonia synthesis. One critical aspect to unlocking this technology is to discover the catalysts with high selectivity and efficiency. In this work, the N₂-to-NH₃ conversion on the functional MoS₂ is fully investigated by density functional theory calculations since the layered MoS₂ provides the ideal platform for the elaborating copies of the nitrogenase found in nature, wherein the functionalization is achieved via basal-adsorption, basal-substitution or edge-substitution of transition metal elements. Our results reveal that the edge-functionalization is a feasible strategy for the activity promotion; however, the basal-adsorption and basal-substitution separately suffer from the electrochemical instability and the NRR inefficiency. Specifically, MoS₂ functionalized via edge W-substitution exhibits an exceptional activity. The energetically favored reaction pathway is through the distal pathway and a limiting potential is less than 0.20 V. Overall, this work escalates the rational design of the high-effective catalysts for nitrogen fixation and provides the explanation why the predicated catalyst have a good performance, paving the guidance for the experiments.

关键词: Nitrogen reduction reaction, Density functional theory calculations, Molybdenum disulfide, Electrochemistry, Catalyst, Thermodynamics

Abstract: Nitrogen electro-reduction under mild conditions is one promising alternative approach of the energyconsuming Haber-Bosch process for the artificial ammonia synthesis. One critical aspect to unlocking this technology is to discover the catalysts with high selectivity and efficiency. In this work, the N₂-to-NH₃ conversion on the functional MoS₂ is fully investigated by density functional theory calculations since the layered MoS₂ provides the ideal platform for the elaborating copies of the nitrogenase found in nature, wherein the functionalization is achieved via basal-adsorption, basal-substitution or edge-substitution of transition metal elements. Our results reveal that the edge-functionalization is a feasible strategy for the activity promotion; however, the basal-adsorption and basal-substitution separately suffer from the electrochemical instability and the NRR inefficiency. Specifically, MoS₂ functionalized via edge W-substitution exhibits an exceptional activity. The energetically favored reaction pathway is through the distal pathway and a limiting potential is less than 0.20 V. Overall, this work escalates the rational design of the high-effective catalysts for nitrogen fixation and provides the explanation why the predicated catalyst have a good performance, paving the guidance for the experiments.

Key words: Nitrogen reduction reaction, Density functional theory calculations, Molybdenum disulfide, Electrochemistry, Catalyst, Thermodynamics

Xin Liu, Lei Yang, Tao Wei, Shanping Liu, Beibei Xiao. Active MoS₂-based electrode for green ammonia synthesis[J]. 中国化学工程学报, 2024, 65(1): 268-275.

Xin Liu, Lei Yang, Tao Wei, Shanping Liu, Beibei Xiao. Active MoS₂-based electrode for green ammonia synthesis[J]. Chinese Journal of Chemical Engineering, 2024, 65(1): 268-275.

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Active MoS₂-based electrode for green ammonia synthesis

Active MoS₂-based electrode for green ammonia synthesis

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