Theoretical development of novel porous materials with their applications in sustainable energy technology

Abstract

This thesis presents a comprehensive computational study on the use of Metal-Organic Frameworks (MOFs) and Covalent Organic Frameworks (COFs) for sustainable energy applications. The research focuses on understanding the structural and electronic properties of these materials and explores their potential in organic semiconductor devices, hydrogen storage, and lithium-ion battery electrodes. In the first part, novel COF materials (COF-IITI-0) are designed, and their structural and electronic properties are analyzed. Intercalation of transition metal atoms (Fe) in the COFs is investigated to tune their electronic characteristics, expanding their applications in various fields. The second part explores the physisorption of hydrogen (H2) molecules in the COF-IITI-0 linkers. Different linkers are designed, and the study demonstrates that chelation of certain transition metal atoms (Sc, Ti, V) enhances H2 binding enthalpy, leading to improved H2 storage capacity. The third part investigates COF-IITI-0 as an electrode material for lithium-ion batteries. The Li intercalation mechanism and electronic properties of Li-intercalated COF materials are examined. COF-IITI-0 shows promise as an electrode material with a high charge carrying capacity. In the fourth part, a model system of MOF materials with various organic linkers is developed to study their geometry, stability, and rotational barriers. Substitution effects on the rotational energy barrier and linker flexibility are analyzed. Overall, this research provides insights into the design, characterization, and application of COFs and MOFs, showcasing their potential for advanced materials in electronics, energy storage, and catalysis. Future research directions include further exploration of intercalated COFs, investigation of organic linkers for enhanced H2 storage, and application-driven studies. Additionally, multiscale modeling and simulations can be employed to gain a deeper understanding of the materials' behavior and properties.