Physical Sciences and Mathematics Commons^™

Theoretical Investigations Of Gas Sorption And Separation In Metal-Organic Materials, Tony Pham

USF Tampa Graduate Theses and Dissertations

Metal--organic frameworks (MOFs) are porous crystalline materials that are synthesized from rigid organic ligands and metal-containing clusters. They are highly tunable as a number of different structures can be made by simply changing the organic ligand and/or metal ion. MOFs are a promising class of materials for many energy-related applications, including H₂ storage and CO₂ capture and sequestration. Computational studies can provide insights into MOFs and the mechanism of gas sorption and separation. Theoretical studies on existing MOFs are performed to determine what structural characteristics leads to favorable gas sorption mechanisms. The results from these studies can provide …