Theoretical Investigation of Carbon Dioxide Capture by Aqueous Boric Acid Solution: a Termolecular Reaction Mechanism

Abstract

Hitherto, boric is suggested and used as a promoter or catalyst for carbondioxide capture in various chemical absorption reactions, such as, absorptionby aqueous potassium carbonate solution to increase mass transfer rate. Butin this study, a single step termolecular reaction mechanism is suggested forthe chemical absorption of carbon dioxide directly by boric acid and water. Thereaction thermochemistry and reaction kinetics for termolecular mechanism areinvestigated by using density functional theory calculations at the B3LYP/6-31G(d)level of theory by taking into account of the implicit solvent effects of water throughthe polarizable continuum model and dispersion corrections. The findings obtainedfrom theoretical calculations indicate that it is possible to capture carbon dioxidewith boric acid in the form of B(OH)2OCOOH.