Modeling CO2 Adsorption in Nanoporous Materials for Efficient Carbon Capture: A DFT Approach

Abstract In this research, for the first time, the principle of DFT analysis is utilized to investigate the behavior of CO2 adsorption in nanoscale porous materials and elucidate structure optimization for improved efficacy in capturing carbon. The enormous surface area, pore size tunability, and unique adsorption idiosyncratic features make nanoscale porous materials good targets for capturing CO2 in industrial flue gas and ambient air. The research uses computational simulation to investigate the involved physico-chemistry between the pore-surface structure and CO2 molecules. Calculating adsorption energies, events in charge transfer, and variations in electronic density are utilized in assessing highly efficient, best-performing materials for sequestering CO2. The research aimed at pore size distribution, chemistry at the surface, and functionalization in enhancing the bonding energy and selectivity in improving these materials. The research investigates nanoscale porous materials for thermodynamic stability and scalability and considers them for application in commercial-scale carbon-capture technology. It develops cost- and energy-efficient and sustainable products for reducing industrial releases of CO2, combating climate change, and making better use of cleaner fossil-fuel technology. The research contributes towards sustainable and cost-competitive required materials for tackling climate change and industrial releases of CO2, and for supporting a shift towards cleaner fossil-fuel technology. The research lays a foundation for advanced optimized materials for achieving worldwide carbon targets in fulfilling carbon reduction strategies and future improvement in efficient adsorption and storage mechanisms.