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Abstract
Per- and polyfluoroalkyl substances (PFASs) are persistent environmental contaminants that pose serious risks to human health and ecosystems due to their widespread occurrence, chemical stability, and resistance to conventional treatment processes. This dissertation investigates PFAS remediation management and degradation efficiency improvements through an integrated approach combining advanced treatment technologies, life cycle assessment (LCA), and first-principles calculations. A comprehensive review of emerging PFAS treatment technologies—including physical concentration techniques (e.g., granular activated carbon, ion exchange, nanofiltration), chemical destruction methods (e.g., photolysis, electrochemical oxidation, plasma), and hybrid treatment trains—is conducted to evaluate their performance, limitations, and practical applicability. Special focus is placed on electrochemical oxidation (EO), and a detailed mechanistic understanding is developed through reaction pathway analysis and density functional theory (DFT) calculations. These calculations elucidate key degradation mechanisms and energetic parameters governing PFAS breakdown on different electrode materials.
Two LCA case studies are presented to assess the environmental and economic trade-offs associated with PFAS treatment technologies, particularly ion exchange combined with EO and foam fractionation. These evaluations offer insights into scalability and sustainability under varying operating conditions and energy mixes. Further, DFT-based modeling is applied to guide the development of electrode materials with enhanced catalytic activity and lower energy requirements, targeting improved PFAS degradation efficiency.
The study concludes by identifying the advantages of hybrid treatment systems that integrate concentration and destruction technologies. Recommendations are made for future research directions, including optimizing material properties, system design, and operational parameters for real-world application. Overall, this work provides a scientific foundation and practical framework for designing more efficient, cost-effective, and environmentally sustainable PFAS remediation strategies.