Quantum chemistry could enable safer, chlorine-free water disinfection

US researchers from the University of Pittsburgh, Drexel University, and Brookhaven National Laboratory have used quantum chemistry to uncover why tin oxide-based catalysts for ozone generation degrade under high-voltage electrolysis. Their study identified that microscopic surface defects on these catalysts both promote ozone production—a powerful, chlorine-free disinfectant—and simultaneously cause corrosion that limits catalyst lifespan. This paradoxical relationship between activity and stability explains why nickel- and antimony-doped tin oxides (NATO), previously considered promising for electrolysis-based ozone generation, degrade too quickly for practical use. By combining computational analysis with experimental validation, the team pinpointed the trade-offs between catalytic activity and durability, providing key design principles for developing longer-lasting, chlorine-free water disinfection systems. Such systems could generate ozone on demand directly in water, eliminating the hazards and carcinogenic byproducts associated with chlorine transport, storage, and use. This advancement has the potential to improve safety and sustainability in hospitals, municipal water treatment, and remote facilities. The findings were