From Screening to Stepwise Lithiation: Computational Insights into Fe–Porphyrin for Li-Ion Batteries

Abstract

Computational screening reveals Fe-porphyrin as an efficient Li-storage framework, accommodating up to seven Li atoms (515 mAh g^-1) with progressive band-gap collapse and enhanced conductivity. Energy decomposition and topological analyses identify cooperative ionic-dispersive interactions governing stepwise lithiation, highlighting Fe-porphyrin as a promising molecular electrode for lithium-ion batteries.