A theoretical study on the catalytic effect of nanoparticle confined in carbon nanotube

We investigated the catalytic effect of CuO nanoparticles confined in carbon nanotubes using molecular dynamics simulations and density functional theory calculations. Ozone decomposition and hydroxyl radical generation were used as the probe reactions to investigate the catalytic behavior of catalyst. The effects of the confined environment of carbon nanotubes induced more reactants into the channel. Interface interactions between reactants and CuO nanoparticles in the channel and charge transfer accelerated the decomposition of ozone into oxygen molecule and atomic oxygen species. The atomic oxygen species then interacted to water molecule to generate hydroxyl radicals, which were truly identified by electron paramagnetic resonance (EPR) technique.

34Research highlights► Electronic property of CNTs-confined nanocatalysts. ► Catalytic effect of CNTs-confined nanocatalysts in heterogeneous catalytic reaction systems. ► Conversion from ozone decomposition to hydroxyl radical generation over catalyst nanoparticle in the channel of CNTs.