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 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.