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Density functional theory study on catalytic cracking of n-hexane on heteropoly acid: A comparison with acidic zeolite

Authors

  • Saowapak Choomwattana,

    1. Department of Chemistry, Faculty of Science, National Center of Excellence for Petroleum, Petrochemicals and Advanced Materials, Center of Nanotechnology, Kasetsart University Research Development Institute, 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, Kasetsart University, Bangkok 10900, Thailand
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  • Thana Maihom,

    1. Department of Chemistry, Faculty of Science, National Center of Excellence for Petroleum, Petrochemicals and Advanced Materials, Center of Nanotechnology, Kasetsart University Research Development Institute, 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, Kasetsart University, Bangkok 10900, Thailand
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  • Bundet Boekfa,

    1. Center for Advanced Studies in Nanotechnology and Its Applications in Chemical, Food and Agricultural Industries, Kasetsart University, Bangkok 10900, Thailand
    2. NANOTEC Center of Excellence, National Nanotechnology Center, Kasetsart University, Bangkok 10900, Thailand
    3. Chemistry Department, Faculty of Liberal Arts and Science, Kasetsart University Kamphaeng Saen Campus, Nakhon Pathom 73140, Thailand
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  • Piboon Pantu,

    1. Department of Chemistry, Faculty of Science, National Center of Excellence for Petroleum, Petrochemicals and Advanced Materials, Center of Nanotechnology, Kasetsart University Research Development Institute, 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, Kasetsart University, Bangkok 10900, Thailand
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  • Jumras Limtrakul

    Corresponding author
    1. Department of Chemistry, Faculty of Science, National Center of Excellence for Petroleum, Petrochemicals and Advanced Materials, Center of Nanotechnology, Kasetsart University Research Development Institute, 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, Kasetsart University, Bangkok 10900, Thailand
    • Department of Chemistry, Faculty of Science, National Center of Excellence for Petroleum, Petrochemicals and Advanced Materials, Center of Nanotechnology, Kasetsart University Research Development Institute, Kasetsart University, Bangkok 10900, Thailand.
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Abstract

We have performed a direct comparison of n-hexane cracking catalysed by a zeolite (H-ZSM-5) and a heteropoly acid (phosphotungstic acid, HPW). This comparison was examined by employing density functional theory, including dispersion energy, M06-L, for the purpose of understanding these two catalysts for this industrially important reaction. The predicted adsorption energies of hexane are −21.4 and −6.8 kcal/mol for H-ZSM-5 and HPW, respectively. The protolytic cracking mechanism is proposed to proceed via the first step of the C–C activation and is found to be the rate-determining step with activation energies of 42.8 and 41.4 kcal/mol for H-ZSM-5 and HPW, respectively. We also discuss the advantages and disadvantages of both catalysts for hydrocarbon cracking and give a perspective of utilising cutting-edge molecular design for a tailor-made hybrid catalyst. © 2011 Canadian Society for Chemical Engineering

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