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 carbon dioxide capture in various chemical absorption reactions, such as, absorption by aqueous potassium carbonate solution to increase mass transfer rate. But in this study, a single step termolecular reaction mechanism is suggested for the chemical absorption of carbon dioxide directly by boric acid and water. The reaction thermochemistry and reaction kinetics for termolecular mechanism are investigated 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 through

the polarizable continuum model and dispersion corrections. The findings obtained from theoretical calculations indicate that it is possible to capture carbon dioxide with boric acid in the form of B(OH)₂OCOOH.

Keywords

• Boric acid,Carbon dioxide capture,Density functional theory,Termolecular mechanism

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