A brief overview of the project objectives, methodologies, and expected outcomes.
In this study, zeolite template carbons from the database are screened for CO2 adsorption capability using molecular dynamics. Machine learning is used to assess feature importance on CO2 adsorption. The structural features with large influence on CO2 adsorption are tuned to obtain zeolites with highest affinity for CO2. The structural and electronic properties of the shortlisted prospective candidates are also engineered via doping with various cations and anions to obtain zeolites with highest affinity for CO2. Investigation of the adsorbed CO2 conversion to fuels via quantum chemical calculations are also done. Experimental synthesis of the designed structures is also explored.
