Issue 45, 2022

Mechanistic insights into metal, nitrogen doped carbon catalysts for oxygen reduction: progress in computational modeling

Abstract

Metal and nitrogen doped carbon materials (denoted as M–N–C) synthesized through high-temperature pyrolysis have been found to exhibit activity for oxygen reduction reaction (ORR) approaching that of Pt and electrochemical stability higher than previous MN4-containing macrocyclic molecular catalysts. Tremendous efforts have thus been devoted to the advancement of M–N–C catalysts as an economical alternative to Pt-based catalysts for proton exchange membrane fuel cell cathodes with a focus on simultaneously improving activity and stability. To this end, novel computational modeling techniques have been developed and applied to acquire knowledge crucial for accelerating the pace of M–N–C catalyst development. In this review, recent progress in computational method development, as well as the predictions of chemical structure of active sites, reaction pathways, ORR kinetics, and catalyst stability in electrochemical environments, are critically surveyed. Moreover, the crucial role of computational modeling to elucidate the functional mechanism of M–N–C catalysts for ORR in acid media and enable rational design of M–N–C catalysts is discussed with a visionary outlook for the field.

Graphical abstract: Mechanistic insights into metal, nitrogen doped carbon catalysts for oxygen reduction: progress in computational modeling

Article information

Article type
Review Article
Submitted
28 जुलाई 2022
Accepted
31 अक्तूबर 2022
First published
03 नवम्बर 2022

J. Mater. Chem. A, 2022,10, 23959-23972

Author version available

Mechanistic insights into metal, nitrogen doped carbon catalysts for oxygen reduction: progress in computational modeling

B. Li, E. F. Holby and G. Wang, J. Mater. Chem. A, 2022, 10, 23959 DOI: 10.1039/D2TA05991F

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