The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture.

Direct air capture (DAC) of CO with porous adsorbents such as metal-organic frameworks (MOFs) has the potential to aid large-scale decarbonization. Previous screening of MOFs for DAC relied on empirical force fields and ignored adsorbed HO and MOF deformation. We performed quantum chemistry calculations overcoming these restrictions for thousands of MOFs.