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,batterytechnology requires electrode materials with high electrochemicalefficiency. Covalent organic frameworks (COFs) have attracted enormousattention as electrode materials for metal-ion batteries due to theirporous 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, usingdensity functional theory, we have investigated experimentally synthesizedthree dimensional COF-based materials, named tetrakis (4-nitrosophenyl)methane (NPN-1) and tetrakis (4-nitrosophenyl) silane (NPN-2), asa universal anode material for monovalent and divalent metal-ion batteries.These 3D-COF structures exhibit high stability and good electrodeperformance. In addition, the unique bonding environment and porousstructures of these 3D-COFs offer multiple adsorption sites and transportchannels for Li, Na, K, and Ca-ions, exhibiting high specific capacitiesof 1352.37 (1541.67 mAh/g), 983.54 (1067.31 mAh/g), 860.59 (948.72mAh/g), and 1475.3 (1660.26 mAh/g), and low diffusion barriers of0.22 (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 electricalfeatures of experimentally synthesized 3D-COFs, making them viablecandidates for application in the burgeoning rechargeable storagesector.