Electron-deficient Mo sites enhance electrochemical nitrate reduction to ammonia by promoting water dissociation

Abstract

The electrochemical nitrate reduction reaction (NITRR) offers a sustainable approach for converting nitrate contaminants into valuable ammonia. However, the performance of the NITRR is hindered by sluggish hydrogenation steps involving active hydrogen (*H). Herein, nanoporous Mo-doped Co2P (np-Mo-Co2P) is reported as an excellent electrocatalyst for the NITRR. In situ spectroscopy and theoretical calculations reveal that the introduction of electron-deficient Mo sites enhances H2O adsorption and reduces the energy barrier for H2O dissociation, thereby providing sufficient *H for the NITRR hydrogenation steps. Meanwhile, the np-Mo-Co2P catalyst exhibits a strong interaction with the *NO intermediate, lowering the energy barrier for *NO hydrogenation and facilitating the NITRR process. As a result, the np-Mo-Co2P catalyst achieves nearly 100% faradaic efficiency for NH3 and an energy efficiency of 40.6% at −0.1 V vs. RHE, outperforming most of the recently reported NITRR catalysts. Furthermore, the np-Mo-Co2P-based Zn-NO3 battery exhibits a high power density of 21.30 mW cm−2. This work indicates the promising electrocatalytic application of electron-deficient active sites towards the NITRR and provides an intriguing strategy to enhance the reduction of inert intermediates by optimizing the *H supply.

Graphical abstract: Electron-deficient Mo sites enhance electrochemical nitrate reduction to ammonia by promoting water dissociation

Supplementary files

Article information

Article type
Paper
Submitted
11 Mar 2025
Accepted
06 May 2025
First published
07 May 2025

Green Chem., 2025, Advance Article

Electron-deficient Mo sites enhance electrochemical nitrate reduction to ammonia by promoting water dissociation

X. Zhou, W. Xu, Y. Huang, Z. Gao, Y. Liang, H. Jiang, Z. Li, F. Wang, S. Zhu and Z. Cui, Green Chem., 2025, Advance Article , DOI: 10.1039/D5GC01249J

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