Spin effect regulation as a design principle for M–N–C catalysts for oxygen electrocatalysis

Chemical Science 2026 Open access

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Authors: Haiyan Li, Zhanzhao Fu, Yuan Yuan, Di Zhang, Yubo Chen, Hao Li, Ang Cao
DOI: 10.1039/d6sc00439c
Cited by: 5

Abstract

correspond to OER, ORR, and bifunctional oxygen electrocatalysis, respectively. Leveraging the spin moment as activity descriptors, we rapidly screened spin states of Fe/Co/Ni sites on three dual-atom M-N-C frameworks and predicted highly active oxygen electrocatalysts, subsequently validated by DFT calculations. These findings establish a rapid, quantitative, spin effect-based design principle for rational development and accelerated discovery of high-performance oxygen electrocatalysts.

Fields of Study & Subjects

Electrocatalysts for Energy Conversion CO2 Reduction Techniques and Catalysts Metal-Catalyzed Oxygenation Mechanisms

Publication details

Journal / source
Chemical Science
Volume
17
Issue
16
Pages
7947–7957
Publication date
1 January 2026
Language
EN