Catalytic Hydroxyl Radical Generation by CuO Confined in Multi-walled Carbon Nanotubes

A DFT study of the catalytic properties of CuO/CNT and CuO@CNT complexes for the heterogeneous catalytic zonation has been performed. We illustrated the atomistic details of CuO/CNT and CuO@CNT with a quantitative and qualitative discussion within such an electronic structure characteristics. Ozone was catalytically decomposed into an atomic oxygen species and oxygen molecule on both the surface inner and outer CuO@CNT complex, while ozone can only decompose over CuO on the outer surface of CuO/CNT, with partial electrons transfer from CuO/CNT and CuO@CNT complexes to the adsorbate. Then the atomic oxygen reacted with the water molecule to form two hydroxyl groups on the surface, promoting the reaction chain for the generation of OH which, in turn, lead to an increase in the catalytic ozonation efficiency. Results show synergetic confinement effect of metal oxide nanoparticles inside CNT could also lead to an acceleration of ozone decomposition and the generation of.OH on the inner and outer surface of carbon-nanotube containing catalytic particles.