Inverse molecular design of alkoxides and phenoxides for aqueous direct air capture of CO.

Aqueous direct air capture (DAC) is a key technology toward a carbon negative infrastructure. Developing sorbent molecules with water and oxygen tolerance and high CO binding capacity is therefore highly desired. We analyze the CO absorption chemistries on amines, alkoxides, and phenoxides with density functional theory calculations, and perform inverse molecular design of the optimal sorbent.