Structures, Energetics and Reaction Mechanisms of Nitrous Oxide on Transition-Metal-Doped and -Undoped Single-Wall Carbon Nanotubes

Authors

  • Panvika Pannopard,

    1. Department of Chemistry, Faculty of Science, National Center of Excellence for Petroleum, Petrochemicals and Advanced Materials, Kasetsart University, Bangkok 10900 (Thailand)
    2. Center for Advanced Studies in Nanotechnology and Its Applications in Chemical, Food and Agricultural Industries, Kasetsart University, Bangkok 10900 (Thailand)
    3. NANOTEC Center of Excellence, National Nanotechnology Center and Center of Nanotechnology, Kasetsart University Research and Development Institute, Kasetsart University, Bangkok 10900 (Thailand)
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  • Dr. Pipat Khongpracha,

    1. Department of Chemistry, Faculty of Science, National Center of Excellence for Petroleum, Petrochemicals and Advanced Materials, Kasetsart University, Bangkok 10900 (Thailand)
    2. Center for Advanced Studies in Nanotechnology and Its Applications in Chemical, Food and Agricultural Industries, Kasetsart University, Bangkok 10900 (Thailand)
    3. NANOTEC Center of Excellence, National Nanotechnology Center and Center of Nanotechnology, Kasetsart University Research and Development Institute, Kasetsart University, Bangkok 10900 (Thailand)
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  • Dr. Chompunuch Warakulwit,

    1. Department of Chemistry, Faculty of Science, National Center of Excellence for Petroleum, Petrochemicals and Advanced Materials, Kasetsart University, Bangkok 10900 (Thailand)
    2. Center for Advanced Studies in Nanotechnology and Its Applications in Chemical, Food and Agricultural Industries, Kasetsart University, Bangkok 10900 (Thailand)
    3. NANOTEC Center of Excellence, National Nanotechnology Center and Center of Nanotechnology, Kasetsart University Research and Development Institute, Kasetsart University, Bangkok 10900 (Thailand)
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  • Dr. Supawadee Namuangruk,

    1. NANOTEC, National Science and Technology Development Agency, Khongluang, Pathumthani 12120 (Thailand)
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  • Prof. Dr. Michael Probst,

    1. Institute of Ion Physics and Applied Physics, University of Innsbruck, A-6020 Innsbruck (Austria)
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  • Prof. Dr. Jumras Limtrakul

    Corresponding author
    1. Department of Chemistry, Faculty of Science, National Center of Excellence for Petroleum, Petrochemicals and Advanced Materials, Kasetsart University, Bangkok 10900 (Thailand)
    2. Center for Advanced Studies in Nanotechnology and Its Applications in Chemical, Food and Agricultural Industries, Kasetsart University, Bangkok 10900 (Thailand)
    3. NANOTEC Center of Excellence, National Nanotechnology Center and Center of Nanotechnology, Kasetsart University Research and Development Institute, Kasetsart University, Bangkok 10900 (Thailand)
    • Department of Chemistry, Faculty of Science, National Center of Excellence for Petroleum, Petrochemicals and Advanced Materials, Kasetsart University, Bangkok 10900 (Thailand)
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Abstract

The catalytic activity of carbon nanotubes (CNTs) for the removal of greenhouse gases, like nitrous oxide (N2O), can be fine-tuned by metal doping. We modify the inert surfaces of CNTs with Sc, Ti and V transition metals in order to investigate their capability of converting N2O to N2. The stable composite catalysts of Sc-, Ti- and V-doped (5,5)single-walled carbon nanotubes (SWCNTs), along with the unmodified one were investigated by periodic DFT calculations. Without metal doping, the N2O decomposition on the bare tube proceeds over a high energy barrier (54.3 kcal mol−1) which in the presence of active metals is reduced to 3.6, 8.0 and 10.2 kcal mol−1 for V-, Ti- and Sc-doped (5,5)SWCNTs, respectively. The superior reactivity is a result of the facilitated electron transfer between the tube and N2O caused by the overlap between the d orbitals of the metal and the p orbitals of N2O.

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