Three-Dimensional Porous Tetrakis Methane and Silane as a High-Capacity Anode Material for Monovalent and Divalent Metal Ion Batteries

In order to meet the energy needs of the modern world, battery technology requires electrode materials with high electrochemical efficiency. Covalent organic frameworks (COFs) have attracted enormous attention as electrode materials for metal-ion batteries due to their porous architecture, which facilitates the infiltration of electrolytes. Unfortunately, most COFs have low conductivity and wide band gaps, which restricts their use as energy storage materials. Herein, using density functional theory, we have investigated experimentally synthesized three dimensional COF-based materials, named tetrakis (4-nitrosophenyl) methane (NPN-1) and tetrakis (4-nitrosophenyl) silane (NPN-2), as a universal anode material for monovalent and divalent metal-ion batteries. These 3D-COF structures exhibit high stability and good electrode performance. In addition, the unique bonding environment and porous structures of these 3D-COFs offer multiple adsorption sites and transport channels for Li, Na, K, and Ca-ions, exhibiting high specific capacities of 1352.37 (1541.67 mAh/g), 983.54 (1067.31 mAh/g), 860.59 (948.72 mAh/g), and 1475.3 (1660.26 mAh/g), and low diffusion barriers of 0.22 (0.31 eV), 0.15 (0.24 eV), 0.11 (0.14 eV), and 0.33 (0.41 eV) for NPN-1 and NPN-2. This work offers vital insights into the electrical features of experimentally synthesized 3D-COFs, making them viable candidates for application in the burgeoning rechargeable storage sector.