The urgent need to remove CO2 from the atmosphere calls for significant progress in scientific research. Direct air capture (DAC) is a desired technological solution for the removal. Current DAC technology relies on chemisorption, yet a new class of electrosorbent materials has lately emerged with versatile electrochemical and structural properties. This study focuses on the computational investigation of property optimization for electrosorbents, most importantly, understanding binding energy, conductivity, and material porosity. Here we propose density functional-based tight-binding (DFTB) as a promising alternative for higher throughput calculations and provide a comparison with density functional theory (DFT) results.