Enhanced Redox Electrocatalysis in High-Entropy Perovskite Fluorides by Tailoring d-p Hybridization.

ABSTRACT: High-entropy catalysts featuring exceptional properties are, in no doubt, playing an increasingly significant role in aprotic lithium-oxygen batteries. Despite extensive effort devoted to tracing the origin of their unparalleled performance, the relationships between multiple active sites and reaction intermediates are still obscure. Here, enlightened by theoretical screening, we tailor a high-entropy perovskite fluoride (KCoMnNiMgZnF₃-HEC) with various active sites to overcome the limitations of conventional catalysts in redox process. The entropy effect modulates the d-band center and d orbital occupancy of active centers, which optimizes the d-p hybridization between catalytic sites and key intermediates, enabling a moderate adsorption of LiO₂ and thus reinforcing

SUBMITTER: Li X 

PROVIDER: S-EPMC10728038 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature