Computational study on electrode materials for ozone generation

Ozone is a powerful oxidizing agent with applications in water treatment, air disinfection, food processing, and material coatings. It effectively eliminates pathogens and pollutants without leaving harmful residues. The most common method, surface dielectric barrier discharge (SDBD), uses micro-discharges to convert O₂ into ozone. Several key factors govern the discharge mechanism. The material of the active electrode determines its work function, which in turn affects Townsend breakdown characteristics and the secondary electron emission coefficient. Additionally, the dielectric properties of the material affect surface charge distribution and the overall electric field. The research on the influence of electrode material on the efficiency of ozone generation in SDBD represents an area that has not yet been sufficiently explored. To this aim, the present project will employ ab initio calculations to understand the atom-scale phenomena determining the electrode surface oxidation and the relative electric conduction properties. Surface/ozone interaction will be analysed via electronic descriptors, to identify preferential ozone adsorption sites and activation barriers for oxidation reactions, and to estimate corrosion and degradation rates. The results will constitute guidelines to select the best candidate materials to produce electrodes for ozone production with enhanced performance and durability.