Analysis and Design of Amine–based Materials for CO₂ Separation Using Computational Chemistry

Abstract

CO₂ capture is considered as an essential technology in a carbon–neutral society. For the time being, amine– based methods will contribute to the widespread use of CO₂ capture. Computational chemistry is expected to be utilized to accelerate the development of this technology. In this paper, we discuss the reaction analysis of amine–CO₂ systems, and the design of new amine molecules based on theoretical calculations.