THE CHEMISTRY OF CO_2 ABSORPTION IN AMINE SOLUTIONS STUDIED BY COMPUTATIONAL CHEMISTRY

摘要

Chemical absorption with amines in aqueous systems is one of the main technologies for CO_2 capture. In this paper quantum mechanical calculations are used to study the reaction mechanisms that have been proposed for these systems. Support is found for most accepted mechanisms, but based on the calculations we address some disputed issues. For the carbamate formation a single-step third order mechanism is found to be most likely and support is found for base catalyzed bicarbonate formation. Carbamate hydrolysis is on the other hand found unlikely to take place.