Issue 17, 2025

Rational design of ZrO2-supported d-block single-atom electrochemical catalysts for the nitrogen reduction reaction

Abstract

The development of effective and robust electrochemical catalysts for the nitrogen reduction reaction (NRR) remains a substantial challenge for ammonia synthesis under mild conditions. In this study, we investigate the potential of single-atom d-block transition metals embedded within ZrO2 monolayers as catalysts for the NRR. Through advanced ab initio calculations, we elucidate a straightforward yet effective principle for describing the limiting potential of the NRR. Additionally, we identify two previously unreported and highly efficient electrocatalysts, Nb@ZrO2 and V@ZrO2, both of which demonstrate notably low limiting potentials of −0.3 V. Furthermore, these catalysts exhibit excellent selectivity and commendable stability. These results offer valuable insights for advancing research on high-performance NRR catalysts.

Graphical abstract: Rational design of ZrO2-supported d-block single-atom electrochemical catalysts for the nitrogen reduction reaction

Supplementary files

Article information

Article type
Paper
Submitted
26 Dec 2024
Accepted
17 Mar 2025
First published
18 Mar 2025

J. Mater. Chem. A, 2025,13, 12287-12299

Rational design of ZrO2-supported d-block single-atom electrochemical catalysts for the nitrogen reduction reaction

K. Zhu, S. Lu and X. Hu, J. Mater. Chem. A, 2025, 13, 12287 DOI: 10.1039/D4TA09182E

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements