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eg occupancy as an effective descriptor for the catalytic activity of perovskite oxide-based peroxidase mimics

Author

Listed:
  • Xiaoyu Wang

    (Nanjing University)

  • Xuejiao J. Gao

    (Jiangxi Normal University)

  • Li Qin

    (Nanjing University)

  • Changda Wang

    (University of Science and Technology of China)

  • Li Song

    (University of Science and Technology of China)

  • Yong-Ning Zhou

    (Fudan University)

  • Guoyin Zhu

    (Nanjing University)

  • Wen Cao

    (Nanjing University)

  • Shichao Lin

    (Nanjing University)

  • Liqi Zhou

    (Nanjing University)

  • Kang Wang

    (Nanjing University)

  • Huigang Zhang

    (Nanjing University)

  • Zhong Jin

    (Nanjing University)

  • Peng Wang

    (Nanjing University)

  • Xingfa Gao

    (Jiangxi Normal University)

  • Hui Wei

    (Nanjing University
    Nanjing University)

Abstract

A peroxidase catalyzes the oxidation of a substrate with a peroxide. The search for peroxidase-like and other enzyme-like nanomaterials (called nanozymes) mainly relies on trial-and-error strategies, due to the lack of predictive descriptors. To fill this gap, here we investigate the occupancy of eg orbitals as a possible descriptor for the peroxidase-like activity of transition metal oxide (including perovskite oxide) nanozymes. Both experimental measurements and density functional theory calculations reveal a volcano relationship between the eg occupancy and nanozymes’ activity, with the highest peroxidase-like activities corresponding to eg occupancies of ~1.2. LaNiO3-δ, optimized based on the eg occupancy, exhibits an activity one to two orders of magnitude higher than that of other representative peroxidase-like nanozymes. This study shows that the eg occupancy is a predictive descriptor to guide the design of peroxidase-like nanozymes; in addition, it provides detailed insight into the catalytic mechanism of peroxidase-like nanozymes.

Suggested Citation

  • Xiaoyu Wang & Xuejiao J. Gao & Li Qin & Changda Wang & Li Song & Yong-Ning Zhou & Guoyin Zhu & Wen Cao & Shichao Lin & Liqi Zhou & Kang Wang & Huigang Zhang & Zhong Jin & Peng Wang & Xingfa Gao & Hui , 2019. "eg occupancy as an effective descriptor for the catalytic activity of perovskite oxide-based peroxidase mimics," Nature Communications, Nature, vol. 10(1), pages 1-8, December.
    • Handle: RePEc:nat:natcom:v:10:y:2019:i:1:d:10.1038_s41467-019-08657-5
    DOI: 10.1038/s41467-019-08657-5
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    Cited by:

    1. Yanping Long & Ling Li & Tao Xu & Xizheng Wu & Yun Gao & Jianbo Huang & Chao He & Tian Ma & Lang Ma & Chong Cheng & Changsheng Zhao, 2021. "Hedgehog artificial macrophage with atomic-catalytic centers to combat Drug-resistant bacteria," Nature Communications, Nature, vol. 12(1), pages 1-11, December.
    2. Shaofang Zhang & Yonghui Li & Si Sun & Ling Liu & Xiaoyu Mu & Shuhu Liu & Menglu Jiao & Xinzhu Chen & Ke Chen & Huizhen Ma & Tuo Li & Xiaoyu Liu & Hao Wang & Jianning Zhang & Jiang Yang & Xiao-Dong Zh, 2022. "Single-atom nanozymes catalytically surpassing naturally occurring enzymes as sustained stitching for brain trauma," Nature Communications, Nature, vol. 13(1), pages 1-16, December.

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