Journal
FUEL
Volume 334, Issue -, Pages -Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.fuel.2022.126709
Keywords
Deep eutectic solvents; Superbase; Ionicity; CO2 capture; Mechanism
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This study investigates the interactions between CO2 and underlying molecules and/or ions in deep eutectic solvents (DESs), a new class of designer solvents. The results reveal the proton transfer mechanism and interactions between CO2 and DESs. A two-paths CO2 capture process through synergistic effect of molecules and ions in the DESs is proposed and demonstrated.
Deep eutectic solvents (DESs) as a new class of designer solvents have attracted intensive attention in CO2 capture, while the interactions between CO2 and underlying molecules and/or ions in DESs are poorly understood. Here, superbase 1,5-diazabicyclo[4.3.0]non-5-ene (DBN) and 1,2,4-triazole (Tz) formed DESs with different DBN/Tz molar ratios were used to absorb CO2, wherein DES [2DBN:Tz] achieved the highest weight capacity approaching 0.19 g CO2/g DES at 25 degrees C. The ionicity of the DESs was determined by proton transfer from Tz to DBN and showed a positive correlation with absorption capacity. Density functional theory calculation was also used to elucidate the proton transfer between molecular and ionic pairs in [DBN:Tz] and their interactions with CO2. Both Hirshfeld atomic charge and electrostatic potential analyses revealed that DBN and Tz acted as electron-rich nucleophiles could form DBN-CO2 and Tz-CO2- adducts with electrophilic CO2, which were also confirmed by carbon nuclear magnetic resonance and Fourier transform infrared spectroscopy. Moreover, a two-paths CO2 capture process through synergistic effect of DBN molecules and Tz(-) ions in the DESs was proposed and demonstrated.
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