(501b) First-Principles Analysis of CO2 Complexation in Amine Functionalized Ionic Liquids
AIChE Annual Meeting
2010
2010 Annual Meeting
Engineering Sciences and Fundamentals
Thermophysical Properties of Ionic Liquids
Wednesday, November 10, 2010 - 12:47pm to 1:04pm
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.