Comprehensive Evaluation of a Deep Eutectic Solvent Based CO2 Capture Process through Experiment and Simulation

As an emerging green and sustainable solvent, a deep eutectic solvent (DES) applied to the carbon capture process is considered to be a promising absorbent. This work aims to comprehensively evaluate the potential and effectiveness of DESs for CO2 capture. First, a hydrophobic DES, which is composed of tetrabutylammonium bromide as the hydrogen bond acceptor (HBA) and decanoic acid as the hydrogen bond donor (HBD) with a molar ratio of 1:2, was screened out from 280 DESs by the conductor-like screening models–segment activity coefficient (COSMO-SAC) model. Then, quantum chemistry methods were used to investigate the interaction mechanism between the DES and CO2. The results show that the interactions between CO2 and the DES are mainly weak hydrogen bonds and van der Waals dispersion attraction forces. Next, gas–liquid equilibrium experiments were performed to investigate the effects of temperature and pressure, the types of HBAs and HBDs, and the molar ratios of HBA to HBD on the solubility of CO2. The results show that the process of DES absorbing CO2 obeys Henry’s law and confirm the reliability of the COSMO-SAC model prediction. Finally, a rigorous rate-based model for the DES-based postcombustion CO2 capture process was simulated, and the life cycle environmental sustainability was evaluated and compared with that of the traditional solvent monoethanolamine, confirming the advantages of the negligible vapor pressure, thermal stability, and low ecological toxicity of the DES. This study provides a technical reference for applying new solvents developed in the laboratory to practical industrial processes.