In this workflow, we aim to achieve a sufficiently accurate description of the thermodynamics of the adsorption process, with a minimal number of simulation data for the pure components. This is a crucial step because the accuracy of our predictions heavily relies on the quality of the pure component isotherms, especially at low coverage. This low coverage regime is of particular importance for capturing CO 2 from dilute sources such as confined spaces or directly from the air, where the CO 2 concentration falls significantly below 1%.