Synergy of dual-atom catalysts deviated from the scaling relationship for oxygen evolution reaction

Cong Fang, Jian Zhou, Lili Zhang, Wenchao Wan, Yuxiao Ding () and Xiaoyan Sun ()
Additional contact information
Cong Fang: Chinese Academy of Sciences
Jian Zhou: Chinese Academy of Sciences
Lili Zhang: Chinese Academy of Sciences
Wenchao Wan: Max-Plank Institute for Chemical Energy Conversion
Yuxiao Ding: University of Chinese Academy of Sciences
Xiaoyan Sun: Chinese Academy of Sciences

Nature Communications, 2023, vol. 14, issue 1, 1-14

Abstract: Abstract Dual-atom catalysts, particularly those with heteronuclear active sites, have the potential to outperform the well-established single-atom catalysts for oxygen evolution reaction, but the underlying mechanistic understanding is still lacking. Herein, a large-scale density functional theory is employed to explore the feasibility of *O-*O coupling mechanism, which can circumvent the scaling relationship with improving the catalytic performance of N-doped graphene supported Fe-, Co-, Ni-, and Cu-containing heteronuclear dual-atom catalysts, namely, M’M@NC. Based on the constructed activity maps, a rationally designed descriptor can be obtained to predict homonuclear catalysts. Seven heteronuclear and four homonuclear dual-atom catalysts possess high activities that outperform the minimum theoretical overpotential. The chemical and structural origin in favor of *O-*O coupling mechanism thus leading to enhanced reaction activity have been revealed. This work not only provides additional insights into the fundamental understanding of reaction mechanisms, but also offers a guideline for the accelerated discovery of efficient catalysts.

Date: 2023
References: View references in EconPapers View complete reference list from CitEc
Citations: View citations in EconPapers (2)

Downloads: (external link)
https://www.nature.com/articles/s41467-023-40177-1 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:14:y:2023:i:1:d:10.1038_s41467-023-40177-1

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/s41467-023-40177-1

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().