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

Author

Listed:
  • Cong Fang

    (Chinese Academy of Sciences
    Shandong Energy Institute)

  • Jian Zhou

    (Chinese Academy of Sciences
    Shandong Energy Institute
    University of Chinese Academy of Sciences)

  • Lili Zhang

    (Chinese Academy of Sciences
    Shandong Energy Institute
    University of Chinese Academy of Sciences)

  • Wenchao Wan

    (Max-Plank Institute for Chemical Energy Conversion)

  • Yuxiao Ding

    (University of Chinese Academy of Sciences
    Chinese Academy of Sciences)

  • Xiaoyan Sun

    (Chinese Academy of Sciences
    Shandong Energy Institute
    University of Chinese Academy of Sciences)

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.

Suggested Citation

  • Cong Fang & Jian Zhou & Lili Zhang & Wenchao Wan & Yuxiao Ding & Xiaoyan Sun, 2023. "Synergy of dual-atom catalysts deviated from the scaling relationship for oxygen evolution reaction," Nature Communications, Nature, vol. 14(1), pages 1-14, December.
  • Handle: RePEc:nat:natcom:v:14:y:2023:i:1:d:10.1038_s41467-023-40177-1
    DOI: 10.1038/s41467-023-40177-1
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