Issue 82, 2024

Advances in designing efficient electrocatalysts for nitrate reduction from a theoretical perspective

Abstract

Ammonia (NH3), an important raw material for producing fertilizers and useful chemicals, plays a crucial role in modern human society. As the Haber–Bosch process is energy- and emission-intensive, it is critical to develop a green and energy-efficient route for massive NH3 production under ambient conditions. The electrochemical nitrate reduction reaction to ammonia (eNO3RR) is a potential way for producing NH3 while harmonizing the nitrogen cycle. In this feature article, we summarize the advances in designing eNO3RR electrocatalysts from a theoretical perspective. First, the mechanisms and pathways of the eNO3RR are summarized. Then, the recently developed electrocatalysts, including Cu-based catalysts, single-atom catalysts (SACs), dual-atom catalysts (DACs), and MXene catalysts, are categorically discussed. Finally, the challenges and prospects of designing highly efficient eNO3RR catalysts through theoretical simulations are discussed. This feature article will provide valuable guidance for the future development of advanced eNO3RR electrocatalysts for NH3 production.

Graphical abstract: Advances in designing efficient electrocatalysts for nitrate reduction from a theoretical perspective

Article information

Article type
Feature Article
Submitted
08 Aug 2024
Accepted
30 Aug 2024
First published
30 Aug 2024

Chem. Commun., 2024,60, 11642-11654

Advances in designing efficient electrocatalysts for nitrate reduction from a theoretical perspective

M. Qiao, D. Zhu and C. Guo, Chem. Commun., 2024, 60, 11642 DOI: 10.1039/D4CC04046E

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