Nanoporous Titanium‐Oxo Molecular Cluster for CO 2 Selective Adsorption

Metal–organic frameworks (MOFs), a new family of porous materials, have received great attention over the past several decades as potential materials for gas separation and storage, and drug delivery. However, the widespread use of these materials has been seriously hampered by their susceptibility to moisture, which impacts their sorption properties. Here, we explored the sorption properties of a titanium‐oxo cluster that can maintain sorption properties in a humid environment for CO 2 capture and H 2 purification using Monte Carlo (MC) simulations and density functional theory (DFT). The CO 2 , N 2 , CH 4 , and H 2 gas‐sorption properties of the titanium‐oxo cluster were investigated using by comparing sorption site and binding energies, demonstrating that the titanium‐oxo cluster can be utilized as a CO 2 separator and H 2 purification. The comparison between MC and DFT calculations reveals that atomistic MC simulation is particularly useful in the investigation of the sorption behavior of such a complex material.