Methane dissociative reaction on Rh-decorated carbon and boron-nitride nanotubes

Abstract

The methane decomposition reactions catalyzed by Rh decorated carbon nanotube and by Rh decorated boron-nitride nanotube have been investigated by means of the density functional theory with the M06-L hybrid functional. In both cases, the single-step dissociative adsorption of methane are proposed. According to the activation energy, Methane decomposition on the Rh boron-nitride is preferable than that on the Rh carbon nanotube. An anionic Rh atom on boron-nitride is responsible for the lowering of activation energy of methane decomposition. Moreover, changes in electron configuration of Rh atom upon the metal support interaction can alter the mechanism significantly therefore it is worth to be further investigated in details.