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Meng et al. J. Mater. Inf. 2025, 5, 3 Journal of
DOI: 10.20517/jmi.2024.74
Materials Informatics

Review Open Access

Superior single-atom and single-cluster catalysts
towards electrocatalytic nitrogen reduction

reactions: a theoretical perspective

2
1
Haihong Meng , Yinghe Zhao , Fengyu Li 2,* , Zhongfang Chen 3,*
1
College of Science, Inner Mongolia Agricultural University, Hohhot 010018, Inner Mongolia, China.
2
Key Laboratory of Semiconductor Photovoltaic Technology and Energy Materials at Universities of Inner Mongolia Autonomous
Region, School of Physical Science and Technology, Inner Mongolia University, Hohhot 010021, Inner Mongolia, China.
3
Department of Chemistry, University of Puerto Rico, Rio Piedras Campus, San Juan, PR 00931, USA.
* Correspondence to: Prof. Fengyu Li, Key Laboratory of Semiconductor Photovoltaic Technology and Energy Materials at
Universities of Inner Mongolia Autonomous Region, School of Physical Science and Technology, Inner Mongolia University, 235
Daxue West Street, Saihan District, Hohhot 010021, Inner Mongolia, China. E-mail: fengyuli@imu.edu.cn; Prof. Zhongfang Chen,
Department of Chemistry, University of Puerto Rico, Rio Piedras Campus, 39 Avenida Ponce de Leon, San Juan, PR 00931, USA.
E-mail: zhongfang.chen1@upr.edu

How to cite this article: Meng, H.; Zhao, Y.; Li, F.; Chen, Z. Superior single-atom and single-cluster catalysts towards
electrocatalytic nitrogen reduction reactions: a theoretical perspective. J. Mater. Inf. 2025, 5, 3. https://dx.doi.org/10.20517/jmi.
2024.74

Received: 17 Nov 2024 First Decision: 12 Dec 2024 Revised: 28 Dec 2024 Accepted: 4 Jan 2025 Published: 13 Jan 2025

Academic Editor: Lei Shen Copy Editor: Pei-Yun Wang Production Editor: Pei-Yun Wang

Abstract
The traditional Haber-Bosch process for ammonia synthesis is both energy-intensive and capital-demanding.
Electrocatalytic nitrogen reduction reaction (NRR) has emerged as a promising, sustainable alternative, with recent
advantages highlighting its potential. Single-atom catalysts (SACs) and single-cluster catalysts (SCCs) are
promising catalysts for NRR due to their atomically dispersed active sites, maximized atom utilization, and
distinctive coordination and electronic structures, all of which facilitate mechanism insights at the atomic level.
Benefiting from efficient atom utilization, for example, the ammonia yield rate on Au C N is roughly 22.5 times as
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high as that of supported Au nanoparticles, fully demonstrating the significant advantages of SACs over
nanoparticles. In this review, we focus on the theoretical progress in SACs and SCCs for electrocatalyzing NRR,
including nitrogenase-like bio-inspired catalysts and other metal-based catalysts. We further examine key
adsorption energy and electronic descriptors that enhance our understanding of catalytic performance. Finally, we
discuss the remaining challenges and future directions for advancing SACs and SCCs in electrocatalytic NRR
applications.

© The Author(s) 2025. Open Access This article is licensed under a Creative Commons Attribution 4.0
International License (https://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, sharing,
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