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) 2 OCOOH.