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O: Fachverband Oberflächenphysik

O 20: Surface Chemical Reactions and Heterogeneous Catalysis II

O 20.2: Talk

Monday, March 11, 2013, 16:15–16:30, H33

CO₂ Capture by Liquid Amine Solutions: A DFT-based Evaluation — •Tugba Davran-Candan and Karsten Reuter — TU München, Germany

Removal of CO₂ from exhaust gases by making use of aqueous amine solutions is a most viable technique to reduce CO₂ emissions that are generally believed to be the major cause of global warming. The amine capture molecules bind CO₂ chemically either in the form of stable carbamates or bicarbonates. However, to date there is no clear understanding of how the specific amine structure favors either of the two binding modes and how it relates to the bond strength. To this end, we perform systematic density-functional theory (DFT) calculations and evaluate the product stabilities (carbamate or bicarbonate) for a wide range of amine molecules. As a reference we compare to the widely investigated monoethanolamine (MEA), where a too high carbamate stability leads to unfavorably high regeneration costs.