Structural and electronic properties of Li-adsorbed single and bilayer porphyrin sheets as an electrode material for energy storage devices - a DFT analysis.

In this study, we adopt density functional theory (DFT) to investigate the structural and electronic properties of monolayer and bilayer 2-D porphyrin sheets (PS) of covalent organic frameworks (COFs) upon interaction with Li atoms as an electrode material for Li-ion batteries. Based on their mechanical properties, our systems exhibit remarkable stability. The adsorption of Li at various sites in the monolayer, including over and between the bilayers of PS, is investigated.