Inverse molecular design of alkoxides and phenoxides for aqueous direct air capture of CO₂.

ABSTRACT: Aqueous direct air capture (DAC) is a key technology toward a carbon negative infrastructure. Developing sorbent molecules with water and oxygen tolerance and high CO₂ binding capacity is therefore highly desired. We analyze the CO₂ absorption chemistries on amines, alkoxides, and phenoxides with density functional theory calculations, and perform inverse molecular design of the optimal sorbent. The alkoxides and phenoxides are found to be more suitable for aqueous DAC than amines thanks to their water tolerance (lower pK_a prevents protonation by water) and capture stoichiometry of 1:1 (2:1 for amines). All three molecular systems are found to generally obey the same linear scaling relationship (LSR) between [Formula: see text] and [Formula: see text

SUBMITTER: Zhang Z 

PROVIDER: S-EPMC9231474 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature