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Formaldehyde Encapsulated in Lithium-Decorated Metal-Organic Frameworks: A Density Functional Theory Study

Authors

  • Thana Maihom,

    1. Laboratory for Computational and Applied Chemistry, Department of Chemistry, Faculty of Science and Center of Nanotechnology, Research and Development Institute, Kasetsart University, Bangkok 10900 (Thailand), Fax: (+66) 2-562-5555
    2. NANOTEC Center of Excellence, National Nanotechnology Center, Kasetsart University, Bangkok 10900 (Thailand)
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  • Saowapak Choomwattana,

    1. Laboratory for Computational and Applied Chemistry, Department of Chemistry, Faculty of Science and Center of Nanotechnology, Research and Development Institute, Kasetsart University, Bangkok 10900 (Thailand), Fax: (+66) 2-562-5555
    2. NANOTEC Center of Excellence, National Nanotechnology Center, Kasetsart University, Bangkok 10900 (Thailand)
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  • Dr. Pipat Khongpracha,

    1. Laboratory for Computational and Applied Chemistry, Department of Chemistry, Faculty of Science and Center of Nanotechnology, Research and Development Institute, Kasetsart University, Bangkok 10900 (Thailand), Fax: (+66) 2-562-5555
    2. NANOTEC Center of Excellence, National Nanotechnology Center, Kasetsart University, Bangkok 10900 (Thailand)
    3. Center for Advanced Studies in Nanotechnology and its Applications in Chemical, Food, and Agricultural Industries, Kasetsart University, Bangkok 10900 (Thailand)
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  • Prof. Dr. Michael Probst,

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

    Corresponding author
    1. Laboratory for Computational and Applied Chemistry, Department of Chemistry, Faculty of Science and Center of Nanotechnology, Research and Development Institute, Kasetsart University, Bangkok 10900 (Thailand), Fax: (+66) 2-562-5555
    2. NANOTEC Center of Excellence, National Nanotechnology Center, Kasetsart University, Bangkok 10900 (Thailand)
    3. Center for Advanced Studies in Nanotechnology and its Applications in Chemical, Food, and Agricultural Industries, Kasetsart University, Bangkok 10900 (Thailand)
    • Laboratory for Computational and Applied Chemistry, Department of Chemistry, Faculty of Science and Center of Nanotechnology, Research and Development Institute, Kasetsart University, Bangkok 10900 (Thailand), Fax: (+66) 2-562-5555
    Search for more papers by this author

Abstract

The stability of monomeric formaldehyde encapsulated in the lithium-decorated metal-organic framework Li-MOF-5 was investigated by means of density functional calculations with the M06-L functional and the 6-31G(d,p) basis set. To assess the efficiency of Li-MOF-5 for formaldehyde preservation, we consider the reaction kinetics and the thermodynamic equilibrium between formaldehyde and its trimerized product, 1,3,5-trioxane. We propose that trimerization of encapsulated formaldehyde takes place in a single reaction step with an activation energy of 34.5 kcal mol−1. This is 17.2 kcal mol−1 higher than the corresponding activation energy in the bare system. In addition, the reaction energy of the system studied herein is endothermic by 6.1 kcal mol−1 and the Gibbs free energy (ΔG) of the reaction becomes positive (11.0 kcal mol−1). Consequently, the predicted reverse rate for the trimerization reaction in the Li-MOF-5 is significantly faster than the forward rate. The calculations show that the oligomerization of formaldehyde in Li-MOF-5 is a reversible reaction, suggesting that such a zeolite might be a good candidate material for preserving formaldehyde in its monomeric form.

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