Carbon dioxide capture at the molecular level

Abstract

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.