The catalytic synergetic effect of carbon nanotubes on CuO during advanced oxidation processes: A theoretical account

Following our previous work on the synergy between graphene and catalyst particle [1], we discuss how carbon nanotubes (CNTs) affect the catalytic reactivity of CuO during advanced oxidation processes using density functional theory calculations. CNTs act as electron donor and regulate the electronic structure of CuO during each reaction step because the 2p orbitals of the C atoms hybridise with the 4d orbitals of the Cu atoms rather than the 2p orbitals of the O atoms. An electric field guides charge transfer through the interface between the CNTs and CuO, which modifies the electronic state of CuO/CNTs for catalytic reactions. (C) 2013 Elsevier B. V. All rights reserved.