Performance of tertiary amines as the absorbents for CO2 capture: Quantum mechanics and molecular dynamics studies

摘要

Quantum mechanical (QM) methods were utilized to study the effect of substitution on the tertiary amines, for their application as the efficient absorbents, to capture CO2, known globally, as an undesirable greenhouse gas. For this purpose, by using density functional theory, the tertiary amine absorbents 1-M-2PPE, DEA-1,2-PD, DEA-1P and MDEA were examined by calculating the transition state activation energies of their absorption reactions. By considering the results obtained, the mechanism of the reaction kinetics, for CO2 absorption reaction, on these tertiary amines was proposed. The absorption results of QM calculations and the related interpretations were compared with the reported experimental results and those obtained by molecular dynamics (MD) simulations for similarly simplified systems.