Modeling AMP Degradation Product Formation

Abstract

A thorough understanding of the origin of all products arising from the degradation of amines used in carbon capture is crucial for the development of new and improved systems. Here, we present density functional theory (DFT) studies investigating the routes to thermal and oxidative degradation products of 2-amino-2-methyl-1-propanol (AMP). The formation of dimethyloxazolidinone (DMOZD) via the cyclization of carbamates, carbamic acids, and/or isocyanates is more favored for AMP than for monoethanolamine (MEA). In contrast, the formation of amides from the reaction of organic acids and AMP is unlikely due to large free activation energies. 2,4-Lutidine is predicted to form via the reaction of ammonia, propanone, and ethanal. Ammonia and low-molecular-weight organic acids are predicted to form favorably from AMP radical fragmentation. The network of elementary reactions investigated here can form the basis of a larger chemical kinetic model, which could be instrumental in predicting product formation in novel systems.