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Screening highly active perovskites for hydrogen-evolving reaction via unifying ionic electronegativity descriptor

Author

Listed:
  • Daqin Guan

    (Nanjing Tech University)

  • Jing Zhou

    (Chinese Academy of Sciences)

  • Yu-Cheng Huang

    (Tamkang University)

  • Chung-Li Dong

    (Tamkang University)

  • Jian-Qiang Wang

    (Chinese Academy of Sciences)

  • Wei Zhou

    (Nanjing Tech University)

  • Zongping Shao

    (Nanjing Tech University)

Abstract

Facile and reliable screening of cost-effective, high-performance and scalable electrocatalysts is key for energy conversion technologies such as water splitting. ABO3-δ perovskites, with rich constitutions and structures, have never been designed via activity descriptors for critical hydrogen evolution reaction (HER). Here, we apply coordination rationales to introduce A-site ionic electronegativity (AIE) as an efficient unifying descriptor to predict the HER activities of 13 cobalt-based perovskites. Compared with A-site structural or thermodynamic parameter, AIE endows the HER activity with the best volcano trend. (Gd0.5La0.5)BaCo2O5.5+δ predicted from an AIE value of ~2.33 exceeds the state-of-the-art Pt/C catalyst in electrode activity and stability. X-ray absorption and computational studies reveal that the peak HER activities at a moderate AIE value of ~2.33 can be associated with the optimal electronic states of active B-sites via inductive effect in perovskite structure (~200 nm depth), including Co valence, Co-O bond covalency, band gap and O 2p-band position.

Suggested Citation

  • Daqin Guan & Jing Zhou & Yu-Cheng Huang & Chung-Li Dong & Jian-Qiang Wang & Wei Zhou & Zongping Shao, 2019. "Screening highly active perovskites for hydrogen-evolving reaction via unifying ionic electronegativity descriptor," Nature Communications, Nature, vol. 10(1), pages 1-8, December.
    • Handle: RePEc:nat:natcom:v:10:y:2019:i:1:d:10.1038_s41467-019-11847-w
    DOI: 10.1038/s41467-019-11847-w
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    Cited by:

    1. Yiming Zhu & Jiaao Wang & Toshinari Koketsu & Matthias Kroschel & Jin-Ming Chen & Su-Yang Hsu & Graeme Henkelman & Zhiwei Hu & Peter Strasser & Jiwei Ma, 2022. "Iridium single atoms incorporated in Co3O4 efficiently catalyze the oxygen evolution in acidic conditions," Nature Communications, Nature, vol. 13(1), pages 1-12, December.

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