Abstract
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.
Highlights
Methane is one of the most important raw materials in the chemical industry
The primary aim of this study was to investigate the catalytic properties of Ru, Rh, and Pd metal decorated on carbon nanotubes versus those on boron nitride nanotubes for the methane dissociative reaction
The activations of methane on transition metal-decorated carbon nanotubes and boron nitride nanotubes were examined by Density functional theory (DFT) calculation with M06-L functional
Summary
Methane is one of the most important raw materials in the chemical industry. The methane to olefin (MTO), dehydro-halogenative coupling (DHHC), and oxidative coupling of methane (OCM)have been intensely investigated as promising sources of renewable energy [1,2]. Many research groups have focused on the methane dissociation step, which is the rate-determining step for many oxidative reactions. They have suggested that dissociation of strong C–H bonds in methane can be achieved by the use of various catalysts [2,3,4,5,6,7,8,9,10,11]. Metal particles supported on carbon materials, such as nanotubes and graphene, are a promising type of catalyst for methane dissociation due to the synergistic effect between the activity of the metal particle itself and the metal–support interaction [12,13,14,15].
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