First-Principles Studies of the Activation of Oxygen Molecule and Its Role in Partial Oxidation of Methane on Boron-Doped Single-Walled Carbon Nanotubes

Abstract

The nanostructured carbon materials have been widely tested as catalyst in a number of chemical reactions. The oxygen functional groups on nanostructured carbon catalyst are believed to be the active sites, for example, in the oxidative dehydrogenation reaction of hydrocarbons. However, the doping is one of the effective ways to tune the properties of nanostructured carbon materials. It will be important to examine the effect of doping on the catalytic properties of oxygen molecule on nanostructured carbon materials. In current work, the dissociation of the oxygen molecule on the boron-doped single-walled carbon nanotube (BSWCNT) and their catalytic properties in the partial oxidation of methane to formaldehyde are investigated by using first-principles calculations. Both defect-free BSWCNT and defective BSWCNT with a monovacancy are studied, and the comparisons between them are made. BSWCNT demonstrates a good ability for the dissociation of oxygen molecule. The favorable binding sites for the dissociate...