DFT Study on the CO2 Capture by the New Generation of the Ionic Liquids

Environmental concerns, such as global climate change, are now one of the most importantand challenging environmental issues facing the world community and carbon dioxidecausesmore than 60% of global warming.The Intergovernmental Panel on Climate Change (IPCC)predicts a 1.9°C rise in temperature by the year 2100, and this means a reduction of CO2 isvital for human beings and all other life on the earth [1]. Nowadays, CO2 capture is mostlybased on the reaction with alkanolamines, which form ammonium carbamates in aqueoussolutions. This process requires high energy and suffers from solvent loss and corrosion [2].Due to their negligible volatility, reasonable thermal stability, wide liquid range andtenability of structure and property, ionic liquids have been regarded as emerging candidatereagents for CO2 capture from industry gases.In this work, we focus on the mechanism ofinteraction between the absorbed CO2 and the ion pair of N7,N9-dimethyladeniniumglycine([dMA][Gly]).