Nanoporous Titanium‐Oxo Molecular Cluster for CO2 Selective Adsorption

• DOI: 10.1002/bkcs.12301
• Publication Date: 2021-05-29T06:01:54Z
• Authors: Byeongsun Jun; Chi Ho Lee; Joonwoo Kim; Sang Uck Lee
• Keywords: Nanoporous; Separator (oil production)

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, drug delivery. However, widespread use these has been seriously hampered by their susceptibility to moisture, which impacts sorption properties. Here, we explored properties titanium‐oxo cluster that can maintain in humid environment CO 2 capture H purification using Monte Carlo (MC) simulations density functional theory (DFT). The , N CH 4 gas‐sorption were investigated comparing site binding energies, demonstrating be utilized separator purification. comparison between MC DFT calculations reveals atomistic simulation is particularly useful investigation behavior such complex material.