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

Daqin Guan, Jing Zhou, Yu-Cheng Huang, Chung-Li Dong, Jian-Qiang Wang, Wei Zhou () and Zongping Shao ()
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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

Nature Communications, 2019, vol. 10, issue 1, 1-8

Abstract: 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.

Date: 2019
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DOI: 10.1038/s41467-019-11847-w

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