Carbon dioxide capture at the molecular level.
Carbon dioxide is recognized as a typical greenhouse gas and drastic reduction of CO2 emissions from industrial process is becoming more and more important in relation to global warming. In fact, the reaction between monoethanolamine (MEA) and CO2 in aqueous solution has been widely used for the removal from flue gases. In this study, the role of the interplay between solvent water and nitrogen (MEA)-carbon (CO2) bond formation is discussed based on the molecular theory using RISM-SCF-SEDD, which is the hybrid method of quantum chemistry of solute and statistical mechanics of solvent.