(501b) First-Principles Analysis of CO2 Complexation in Amine Functionalized Ionic Liquids | AIChE

(501b) First-Principles Analysis of CO2 Complexation in Amine Functionalized Ionic Liquids

Authors 

Mindrup, E. - Presenter, University of Notre Dame
Schneider, W. - Presenter, University of Notre Dame


As global warming is becoming an increasing concern, the capture of CO2 from flue gas is becoming an important issue. Amine functionalized ionic liquids are being investigated to capture CO2. One degree of freedom unique to ionic liquids is the choice to tether the amine functionality to the cation or anion. In order to predict the ability of the functionalized ionic liquids to capture CO2, various ILs were investigated using ab initio calculations. Gas-phase energetics were obtained and compared to experimental results. Results show that cation-tethered amines have a 2 IL to 1 CO2 reaction stoichiometry while anion-tethered amines have a 1 IL to 1 CO2 reaction stoichiometry. An isotherm model for the 1:1 reaction was determined and compared to experimental results. The computational results show a good agreement with experimental values.