Computational screening methodology identifies effective solvents for CO capture.

Carbon capture and storage technologies are projected to increasingly contribute to cleaner energy transitions by significantly reducing CO emissions from fossil fuel-driven power and industrial plants. The industry standard technology for CO capture is chemical absorption with aqueous alkanolamines, which are often being mixed with an activator, piperazine, to increase the overall CO absorption rate. Inefficiency of the process due to the parasitic energy required for thermal regeneration of the solvent drives the search for new tertiary amines with better kinetics.