Screening of Amine for CO2 Capture Using COSMO-RS Model

The significant and rapid reduction of greenhouse gas emissions is recognized as necessary to mitigate the potential climate effects from global warming. The postcombustion capture (PCC) and storage of carbon dioxide (CO2) that produced from the use of fossil fuels for electricity generation and from contaminant presented in natural gas are a key technologies needed to achieve these reductions. The most mature technology for CO2 capture is reversible chemical absorption into an aqueous amine solution. Although, amine-based solvents became promising solvents in CO2 absorption process, the selection of appropriate amine for specific process is impossible without a prior screening. This work presents the screening technique to identify the potential amine for CO2 capture using COSMO-RS model. To achieve this target we investigated 57 tertiary amine based CO2 absorbents with different chemical structures. Screening procedures were carried out based on their CO2 absorption rate and loading amount. The screening starts with the optimization of the amine compound geometry using TURBOMOLE. Then, we proceed with the prediction of the basicity of every amine candidates using COSMO-RS. The basicity were then compared with experimental results to check the reliability of the prediction. The correlation between predicted basicity value and amine performance in absorbing CO2 was established. Several high performance amine absorbents for CO2 capture were recommended for future studies.