Publication Type
Journal
Journal Name
ACS Central Science
Publication Date
Page Numbers
923 to 941
Volume
10
Issue
5
Abstract
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.
