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
29 ذو الحجة 1443
Accepted
06 ربيع الثاني 1444
First published
09 ربيع الثاني 1444

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements