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From screening to stepwise lithiation: computational insights into Fe-porphyrin for Li-ion batteries
1Computational and Theoretical Chemistry Group, Department of Chemistry & Centre for Advanced Studies in Chemistry, Panjab University, Chandigarh-160014, India. neetugoel@pu.ac.in.
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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.
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