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Article Theoretical Investigation of Carbon Dioxide Capture by Aqueous Boric Acid Solution: a Termolecular Reaction Mechanism(2018) Kayı, HakanHitherto, 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.Article Experimental and Theoretical Investigation of the Reaction Between Co2andcarbon Dioxide Binding Organic Liquids(2016) Tankal, Hilal; Orhan, Özge Yüksel; Alper, Erdoğan; Özdoğan, Telhat; Kayı, HakanThe reaction kinetics of CO2absorption into new carbon dioxide binding organic liquids (CO2BOLs) was com-prehensively studied to evaluate their potential for CO2removal. A stopped- ow apparatus with conductivity detectionwas used to determine the CO2absorption kinetics of novel CO2BOLs composed of DBN (1,5-diazabicyclo[4.3.0]non-5-ene)/1-propanol and TBD (1,5,7-triazabicyclo[4.4.0]dec-5-ene)/1-butanol. A modi ed termolecular reaction mechanismfor the reaction of CO2with CO2BOLs was used to calculate the observed pseudo- rst{order rate constant k0(s1)and second-order reaction rate constant k2(m3/kmol.s). Experiments were performed by varying organic base (DBN orTBD) weight percentage in alcohol medium for a temperature range of 288{308 K. It was found that k0increased withincreasing amine concentration and temperature. By comparing using two different CO2BOL systems, it was observedthat the TBD/1-butanol system has faster reaction kinetics than the DBN/1-propanol system. Finally, experimentaland theoretical activation energies of these CO2BOL systems were obtained and compared. Quantum chemical calcula-tions using spin restricted B3LYP and MP2 methods were utilized to reveal the structural and energetic details of thesingle-step termolecular reaction mechanism.
