Engineering PtFe/LiO₂ Frontier Orbital Interaction in Li-O₂ Batteries.

ABSTRACT: Elucidating the structure-activity relationship between the electronic structure of catalytic active sites and oxygen evolution reaction (OER) activity at the orbital level is critical yet challenging in lithium-oxygen (Li-O₂) batteries. Herein, employing frontier molecular orbital theory, we designed a Pt-based catalyst as a model cathode to investigate the influence of frontier orbital interactions between the Pt d_z² orbital and the 5σ orbital of LiO₂ on the OER activity. Specifically, compared to the pure Pt catalyst, the d_z²-d_z² orbital coupling between low-electronegativity Fe and Pt in PtFe catalyst induces predominant electron transfer from Fe to the d_z² frontier orbital of

SUBMITTER: Zhou Y 

PROVIDER: S-EPMC12913837 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature