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

Abstract

Direct air capture (DAC) of CO₂ 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 H₂O and MOF deformation. We performed quantum chemistry calculations overcoming these restrictions for thousands of MOFs. The resulting data enable efficient descriptions using machine learning.