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

ABSTRACT: Facile and reliable screening of cost-effective, high-performance and scalable electrocatalysts is key for energy conversion technologies such as water splitting. ABO_3-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. (Gd_0.5La_0.5)BaCo₂O_5.5+δ predicted from an AIE value of ~2.33 exceeds the state-of-the-art Pt/C catalyst in electrode act

SUBMITTER: Guan D 

PROVIDER: S-EPMC6704169 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature