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Open AccessArticle

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

1
Department of Chemistry, Faculty of Liberal Arts and Science, Kasetsart University, Kamphaengsaen Campus, Nakhonpathom 73140, Thailand
2
Center for Advanced Studies in Nanotechnology for Chemical, Food and Agricultural Industries, KU Institute for Advanced Studies, Kasetsart University, Bangkok 10900, Thailand
3
Research Center of Nanoscience and Technology, Shanghai University, Shanghai 200444, China
4
Department of Materials Science and Engineering, Vidyasirimedhi Institute of Science and Technology, Rayong 21210, Thailand
*
Author to whom correspondence should be addressed.
Catalysts 2018, 8(5), 190; https://doi.org/10.3390/catal8050190
Received: 10 April 2018 / Revised: 28 April 2018 / Accepted: 30 April 2018 / Published: 4 May 2018
(This article belongs to the Special Issue Heterogeneous Catalysis for Energy Conversion)
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. View Full-Text
Keywords: methane decomposition reaction; carbon nanotubes; boron nitride nanotubes; density functional theory methane decomposition reaction; carbon nanotubes; boron nitride nanotubes; density functional theory
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MDPI and ACS Style

Boekfa, B.; Treesukol, P.; Injongkol, Y.; Maihom, T.; Maitarad, P.; Limtrakul, J. The Activation of Methane on Ru, Rh, and Pd Decorated Carbon Nanotube and Boron Nitride Nanotube: A DFT Study. Catalysts 2018, 8, 190.

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Catalysts, EISSN 2073-4344, Published by MDPI AG
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