Ozone Decomposition on Defective Graphene: Insights from Modeling

We propose via first-principles calculations that graphene tailored with specific structural or foreign-atom defects can be used as catalysts for O3 decomposition. Compared to the pristine graphene, we show that introduction of thermodynamically stable surface defects, that is, Stone-Wales, 555–777 divacancy or nitrogen atoms to graphene, can drastically lower the chemisorption energy barrier of O3. The ozonides once formed can evolve into...