Abstract
The influence of electronic and steric effects on the stabilities of carbamates formed from the reaction of CO2 with a wide range of alkanolamines was investigated by quantum chemical methods. For the calculations, B3LYP, M11-L, MP2, and spin-component-scaled MP2 (SCS-MP2) methods were used, coupled with SMD and SM8 solvation models. A reduction in carbamate stability leads to an increased CO2 absorption capacity of the amine and a reduction of the energy required for solvent regeneration. Important factors for the reduction of the carbamate stability were an increase in steric hindrance around the nitrogen atom, charge on the N atom and intramolecular hydrogen bond strength. The present study indicates that secondary ethanolamines with sterically hindering groups near the N atom show significant potential as candidates for industrial CO2-capture solvents.
Original language | English |
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Pages (from-to) | 3936-3943 |
Journal | ChemPhysChem |
Volume | 14 |
Issue number | 17 |
DOIs | |
Publication status | Published - 2013 |
Keywords
- free-energy perturbations
- carbon-dioxide
- reaction-kinetics
- aqueous-solutions
- initio methods
- absorption
- 2-amino-2-methyl-1-propanol
- methyldiethanolamine
- monoethanolamine
- technology