DABCO as a potential catalyst for the CO2 fixation: A density functional theory and ab initio molecular dynamics study

Abstract

AbstractIncreasing concentration of CO2 in the atmosphere is a great concern today. One of the best ways to overcome this challenge is to convert CO2 into useful chemicals. Referring to the difficulties posed by the conversion of CO2 into value‐added chemicals, an attempt has been made to investigate 1,4‐diazabicyclo[2.2.2]octane (DABCO) as a potential cost‐effective organic catalyst in the present work. A fixation reaction of CO2 with oxirane was chosen to be as a prototypal model in the presence of DABCO catalyst. The density functional theory (DFT) and ab initio molecular dynamics (AIMD) studies were conducted, which clearly show that the DABCO molecule efficiently catalyzes the fixation reaction via simultaneous activation of both oxirane and CO2 concertedly. The effect of polar and nonpolar solvents on the reaction was also investigated. The low polarity solvents were found to be the appropriate medium for the reaction. Further, the DFT results clearly reveal that the catalytic activity of the DABCO molecule increases upon the substitution of oxirane.