Screening highly active perovskites for hydrogen-evolving reaction via unifying ionic electronegativity descriptor
學年 108
學期 1
出版（發表）日期 2019-12-01
作品名稱 Screening highly active perovskites for hydrogen-evolving reaction via unifying ionic electronegativity descriptor
作品名稱（其他語言）
著者 D. Guan; J. Zhou; Y. C. Huang; C. L. Dong; J. Q. Wang; W. Zhou; Z. Shao
單位
出版者
著錄名稱、卷期、頁數 Nature Communications 10, 3755
摘要 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.
關鍵字
語言 en
ISSN 2041-1723
期刊性質 國外
收錄於 SCI
產學合作
通訊作者
審稿制度 否
國別 GBR
公開徵稿
出版型式 ,電子版
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機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/118675 )