Engineering the Crystal Facet of Monoclinic NiO for Efficient Catalytic Ozonation of Toluene

Modulating oxygen vacancies of catalysts through crystal facet engineering is an innovative strategy for boosting the activity for ozonation of catalytic volatile organic compounds (VOCs). In this work, three kinds of facet-engineered monoclinic NiO catalysts were successfully prepared and utilized for catalytic toluene ozonation (CTO). Density functional theory calculations revealed that Ni vacancies were more likely to form preferentially than O vacancies on the (110), (100), and (111) facets of monoclinic NiO due to the stronger Ni-vacancy formation ability, further affecting O-vacancy formation. Extensive characterizations demonstrated that Ni vacancies significantly promoted the formation of O vacancies and thus reactive oxygen species in the (111) facet of monoclinic NiO, among the three facets. The performance evaluation showed that the monoclinic NiO catalyst with a dominant (111) facet exhibits excellent performance for CTO, achieving a toluene conversion of ∼100% at 30 °C after reaction for 120 min under 30 ppm toluene, 210 ppm ozone, 45% relative humidity, and a space velocity of 120 000 h-1. This outperformed the previously reported noble/non-noble metal oxide catalysts used for CTO at room temperature. This study provided novel insight into the development of highly efficient facet-engineered catalysts for the elimination of catalytic VOCs.