CONFIRMED: MS Thesis Defense by Kayode O. Ojo: "First Principles Study of Metal Hexacyanometallates as Potential Booster Material for Redox Targeting Flow Batteries"
Title: "First Principles Study of Metal Hexacyanometallates as Potential Booster Material for Redox Targeting Flow Batteries" - by Kayode O. Ojo Abstract: With the growing demand for high-efficiency, large-scale energy storage, redox flow batteries (RFBs) have become an important option in renewable energy systems. However, improving the performance and efficiency of RFBs remains challenging. This study explores the use of metal hexacyanometallates as solid boosters in redox-targeting flow batteries (RTFBs), which will act as a solid storage material participating in multiple redox reactions to enhance performance. Metal hexacyanoferrates are known for their tunable redox properties, mixed-valence states, and structural stability, making them strong candidates for application in RTFBs. Using first-principles density functional theory calculations with the Perdew-Burke-Ernzerhof generalized gradient approximation, we assessed the reduction potentials of various metal (Cu, Co, Fe, and Mn) hexacyanoferrates. Our calculations showed that iron and cobalt hexacyanoferrates exhibited the highest reduction potential among the tested materials, indicating their strong potential as effective boosters. Simulated IR spectra further identified key vibrational modes critical to understanding redox mechanisms, with potassium ion intercalation revealing additional vibrational modes. Post-intercalation, a redshift and increased intensity in CN stretching modes were observed, consistent with experimental data and validating the computational approach. Future research will focus on the effects of potassium, sodium, and lithium-ion intercalation on enhancing the reduction potential, as preliminary results suggest that ion intercalation could significantly boost redox activity. This work advances the understanding of how metal hexacyanometallates can enhance the energy storage capacity and efficiency of RTFBs, offering new avenues for optimizing battery technologies. Date: Monday, December 9, 2024 Place: SENG-311 Time: 11am Advisor Dr. Maricris L. Mayes, Associate Professor, Department of Chemistry and Biochemistry COMMITTEE MEMBERS: Dr. Patrick J. Cappillino Dr. Sivappa Rasapalli
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Cost: free