Matthew Peter Flores
Chemical engineering
Hometown: Anaheim, California, United States
Graduation date: Spring 2026
Additional details: First-generation college student, Transfer student
Guest Researcher | Spring 2025
Computational Examination of Chlorine Evolution Reaction (CER) Catalysts for PFAS Remediation
Per- and polyfluoroalkyl substances (PFAS) are a common class of material in consumer products such as non-stick pans and waterproof coatings. The strength of the carbon-fluorine bond lends this class of chemicals excellent stability. However, they also have large, negative effects on human health, which taken in combination with their recalcitrant nature, poses a signification challenge in water treatment. Recently, Alvarez et. al. (Environmental Science & Technology Letters 2022 9 (8), 673-679) showed that combining UV light exposure with hypochlorite led to a radical chlorine attack on the carboxyl group which provides a pathway for successive degradation of the PFOA chain. RuO2 and IrO2 have demonstrated exceptional performance in catalytic processes such as the oxygen evolution reaction, water gas shift reaction and water-splitting and are currently the state-of-the-art catalysts used in the chlorine evolution reaction (CER). However, their high price limits their widespread use in water remediation. We hypothesize that matching the structural and electronic traits which confer favorable CER performance to RuO2 and IrO2 with non-platinum group metals will enable low-cost CER catalysts discovery. Here, we examine low miller index surfaces of Co3O4, Cu4O3, MnO2, NiO, RuO2, and IrO2 for their CER performance. We have identified the optimized magnetic moment for more than 130 surfaces and have calculated their corresponding surface energies, narrowing our search down to 4 structures presenting a simpler investigation with Co3O4 [10-1], Cu4O3 [100], MnO2 [011] and NiO [11-1]. We have explored the simpler representative case involving RuO2 and IrO2 and their [010] and [011] crystallographic facets, which has afforded us with a reference for a reaction pathway. This has led to an identification of the formation of Cl2 step being the most energy-intensive, while the adsorption of Cl has proven to be the most favorable.
Mentor: Christopher Muhich
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