Volume 243, 2023

Why copper catalyzes electrochemical reduction of nitrate to ammonia

Abstract

Electrochemical reduction of nitrate (NO3RR) has drawn significant attention in the scientific community as an attractive route for ammonia synthesis as well as alleviating environmental concerns for nitrate pollution. To improve the efficiency of this process, the development of catalyst materials that exhibit high activity and selectivity is of paramount importance. Copper and copper-based catalysts have been widely investigated as potential catalyst materials for this reaction both computationally and experimentally. However, less attention has been paid to understanding the reasons behind such high activity and selectivity. Herein, we use Density Functional Theory (DFT) to identify reactivity descriptors guiding the identification of active catalysts for the NO3RR, establish trends in activity, and explain why copper is the most active and selective transition metal for the NO3RR to ammonia among ten different transition metals, namely Au, Ag, Cu, Pt, Pd, Ni, Ir, Rh, Ru, and Co. Furthermore, we assess NO3RR selectivity by taking into account the competition between the NO3RR and the hydrogen evolution reaction. Finally, we propose various approaches for developing highly active catalyst materials for the NO3RR.

Graphical abstract: Why copper catalyzes electrochemical reduction of nitrate to ammonia

Associated articles

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Article information

Article type
Paper
Submitted
04 11月 2022
Accepted
01 12月 2022
First published
02 12月 2022
This article is Open Access
Creative Commons BY-NC license

Faraday Discuss., 2023,243, 502-519

Why copper catalyzes electrochemical reduction of nitrate to ammonia

M. Karamad, T. J. Goncalves, S. Jimenez-Villegas, I. D. Gates and S. Siahrostami, Faraday Discuss., 2023, 243, 502 DOI: 10.1039/D2FD00145D

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