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

Key Points

• The research aims to explore the potential of Fe-porphyrin as a lithium storage framework for lithium-ion batteries.
• Computational screening of materials
• Energy decomposition analysis
• Topological analysis of structural properties
• Fe-porphyrin accommodates up to seven lithium atoms
• Achieves a capacity of 515 mAh g-1
• Shows a progressive collapse of the band-gap with enhanced conductivity