Date of Award
8-16-2024
Document Type
Open Access Thesis
Department
Chemistry and Biochemistry
First Advisor
Sophya Garashchuk
Second Advisor
Vitaly Rassolov
Abstract
Metal- and Covalent-Organic Frameworks (MOFs and COFs, respectively) are chemically versatile systems that have diverse applications, ranging from drug delivery to energy storage. This versatility is due to the highly tunable nature of organic frameworks, which utilize metal clusters, chemically diverse metals, and organic ligands. Researchers have recently demonstrated how MOFs and COFs can be remotely tuned through the use of photochromic organic linkers and light (Martin, et al., 2022). The implications of these findings are significant and have numerous applications, primarily in optical switching and energy storage. However, the photochromic mechanism within the organic framework must be investigated, which is difficult solely through experimental methods due to the expansive nature of the organic frameworks. The work in this thesis utilizes electronic structure methods to investigate the photophysical properties of unique and tunable metal- and covalent-organic frameworks (MOFs and COFs) and their mechanisms. Additionally, we characterize in detail the effect of external electric fields (EEFs) and a modeled Carbon Nanospike (CNS) tip have on CO2 reduction and dissociation, which is a critical step in the CO2 conversion process.
Rights
© 2024, Austin Hill
Recommended Citation
Hill, A.(2024). Electronic Structure Investigation of Photoswitch-Embedded Organic Frameworks and External Electric Field Effects on Carbon Dioxide. (Master's thesis). Retrieved from https://scholarcommons.sc.edu/etd/7860