The Activation of Methane on Ru, Rh, and Pd Decorated Carbon Nanotube and Boron Nitride Nanotube: A DFT Study

Methane decomposition catalyzed by an Ru, Rh, or Pd atom supported on a carbon or boron nitride nanotubes was analyzed by means of the density functional theory with the M06-L hybrid functional. The results suggested that the dissociative reaction of methane was a single-step mechanism. Based on the calculated activation energy, the Ru-decorated carbon nanotube showed superior catalytic activity with an activation barrier of 14.5 kcal mol(-1), followed by the Rh-decorated carbon nanotube (18.1 kcal mol(-1)) and the Pd-decorated carbon nanotube (25.6 kcal mol(-1)). The catalytic performances of metals supported on a boron nitride nanotube were better than those on a carbon nanotube. The total activation barrier for the Ru, Rh, and Pd atoms on boron nitride nanotube was 10.2, 14.0, and 20.5 kcal mol(-1), respectively. Dissociative adsorption complexes on the Ru-boron nitride nanotube were the most stable. The anionic state of the supported metal atom was responsible for decreasing the activation energy of methane decomposition. Our finding provides a crucial point for further investigation.