Substitution and coordination effects of boron in FeC and FeNC single-atom catalysts for ORR: A DFT study

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-03-19 DOI:10.1016/j.comptc.2025.115192

L.L. Sun , Z.Y. Wang , Y.H. Wang , Y. Wang , Y.C. Li

引用次数: 0

Abstract

The development of durable and cost-effective cathode catalysts is critical to improving the oxygen reduction reaction (ORR) of fuel cells. The B-substituted Fe-based graphene single atom catalysts (SACs) were systematically analyzed using density functional theory (DFT). After analysis of the computational formation energy, 12 stable configurations are identified from 49 candidates. B-substituted in the first coordination sphere layer resulted in excessively strong adsorption of oxygen-containing intermediates, thereby increasing the overpotential. In contrast, the FeN₄B₄ and FeN₄B₅ catalysts, with B substitution in the second coordination sphere, exhibited low overpotentials of 0.32 V and 0.36 V, respectively. This enhancement is attributed to the B-atom-induced reconfiguration of the electronic structure and modulation of chemical bonding properties.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.