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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/118675


    Title: Screening highly active perovskites for hydrogen-evolving reaction via unifying ionic electronegativity descriptor
    Authors: D. Guan;J. Zhou;Y. C. Huang;C. L. Dong;J. Q. Wang;W. Zhou;Z. Shao
    Date: 2019-12
    Issue Date: 2020-06-01 12:12:45 (UTC+8)
    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.
    Relation: Nature Communications 10, 3755
    DOI: 10.1038/s41467-019-11847-w
    Appears in Collections:[Graduate Institute & Department of Physics] Journal Article

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