Metal-Organic Frameworks for Liquid-Phase Applications: A Computational Perspective

As a unique class of hybrid nanoporous materials, metal-organic frameworks (MOFs) have received tremendous interest over the last decade. The variation of metal oxides and the judicious choice of controllable organic linkers allow the pore size, volume and functionality to be tailored in a rational manner for designable architectures. MOFs thus provide a wealth of opportunities for engineering new functional materials and have been considered as versatile candidates for many important potential applications. This presentation will give an overview of recent computational studies, by our research group, using MOFs for liquid-phase applications such as water desalination, biofuel purification, chiral separation and biomass recovery.