A Study on DFT Modeling Approach for CO2 Reaction with Amine-Based Substances
발표자
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초록
내용
CO2 capture technologies widely utilize amine-based absorbents. Typically, primary amines exhibit good absorption performance but are inefficient during desorption due to the high energy requirement. On the other hand, secondary amines have been reported to outperform primary amines in terms of overall process efficiency, as they possess relatively lower desorption energy while maintaining good absorption performance. Since the 2010s, attempts have been made to interpret the absorption-desorption performance of primary and secondary amines through reaction energy state analysis. In this study, we attempt a computational analysis of the absorption and desorption performance of the representative primary amine, monoethanolamine (MEA), and secondary amine, diethanolamine (DEA), using DFT modeling. By comparing these results with known experimental performance data, we aim to validate the utility of computational chemistry analysis in this context.