Abstract:

Metal-organic frameworks (MOFs) have emerged as a new class of highly porous crystalline material and are being used for solving various problems in the field of physics, chemistry, and materials science. Research in the field of MOFs has grown substantially over the last decade, which has enabled them to become viable alternatives for many important industrial and environmental applications. Even though significant developments have been made in order to improve the feasibility of these materials, a more in-depth knowledge about their structure and mechanisms governing the properties of MOFs is necessary. The research presented in this thesis focuses primarily on the modeling and study of functional 3D materials like MOFs and covalent organic frameworks using density functional theory. By combining ab initio calculations with experimental results, we have been able to perform extensive studies of the chemical and physical properties of MOFs and answer important fundamental questions. My projects focus both on the application-based use of MOFs and also on the fundamental aspects, looking at the mechanisms involved during their interaction with the environment and other molecules. We look at two popular families of MOFs, UiO-66, and MOF-74, and explore their potential to be used in the adsorption, separation, diffusion, and competitive adsorption of guest molecules.

See Flyer

Reception will follow in Olin lobby after successful defense.