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

A Sriram and S Choi and XH Yu and LM Brabson and A Das and Z Ulissi and M Uyttendaele and AJ Medford and DS Sholl, ACS CENTRAL SCIENCE, 10, 923-941 (2024).

DOI: 10.1021/acscentsci.3c01629

Direct air capture (DAC) is an emerging technology to aid decarbonization. Exploring metal-organic frameworks (MOFs) for DAC needs to encompass vast numbers of materials in the presence of humid CO2. We present a data set with over 38 million quantum chemistry calculations on thousands of MOFs containing CO2 and/or H2O, enabling machine learning models to accelerate development of MOFs for DAC.

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