FURI | Spring 2023

Metal Oxide Alternatives Used in Chlorine Reduction to Hypochlorite for Nitrate Reduction Process

This study uses DFT to find the reaction path of chlorine reduction to hypochlorite on various metal oxides in hopes of finding a less expensive catalyst for chlorine reduction than IrO₂. The metal oxide alternatives should be stable, have a band gap of zero, and have a tetragonal structure in order to closely resemble IrO₂. Currently, the three metals tested are RuO₂, RhO₂, and CrO₂. Hypochlorite can then be further used in a reaction with ammonia to remove nitrate from water by reducing it into nitrogen gas.