The COF Space: Materials Features, Gas Adsorption, and Separation Performances Assessed by Machine Learning.

ABSTRACT: Covalent organic frameworks (COFs) are promising materials for gas adsorption; however, only a small number of COFs has been studied for a few types of gas separations to date. To unlock the full potential of the COF space, composed of 69 784 different types of materials, we studied the adsorption of five important gas molecules, CO₂, CH₄, H₂, N₂, and O₂ in COFs at various pressures combining high-throughput molecular simulations and machine learning. Adsorbent performances of COFs were then explored for industrially critical separations, such as CO₂/CH₄, CO₂/H₂, CO₂/N₂, CH₄/H₂, CH₄/N₂, and O₂/N₂. The key

SUBMITTER: Aksu GO 

PROVIDER: S-EPMC11881133 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature