Machine-learning-assisted high-throughput screening for accelerating the discovery of diatomic catalysts in N 2 electroreduction

Journal of Materials Chemistry A 2026

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Authors: Keyuan Chen, Yanbing Wu, Hanqing Li, Li Ma, Jueyi Ye, X. Zhang, Ju Rong, Xiaohua Yu, Yongqiang Yang

DOI: 10.1039/d5ta08910g

Cited by: 6

References: 70

Abstract

An ML–DFT integrated high-throughput screening framework for diatomic catalysts toward the nitrogen reduction reaction (NRR).

Ammonia Synthesis and Nitrogen Reduction Machine Learning in Materials Science Electrocatalysts for Energy Conversion

References 70