Direct Air Capture of CO with an Amine Resin: A Molecular Modeling Study of the CO Capturing Process.

Several reactions, known from other amine systems for CO capture, have been proposed for Lewatit R VP OC 1065. The aim of this molecular modeling study is to elucidate the CO capture process: the physisorption process prior to the CO-capture and the reactions. Molecular modeling yields that the resin has a structure with benzyl amine groups on alternating positions in close vicinity of each other.