Abstract
The structure and reactivity of the radical anion center in ZSM-5 zeolite were studied by the density functional theory method. It was shown that the interaction of the hydrogen zeolite form with adsorbed olefins and aromatic hydrocarbons could be accompanied by electron transfer from hydrocarbon molecules to the Broensted acid center with the formation of a radical anion fragment. The radical anion fragment formed is unstable, which contributes to the probability of the exothermic process (ΔE = −21 kcal/mol) of atomic hydrogen detachment with the activation energy not exceeding 10–12 kcal/mol. The atomic hydrogen split off can initiate hydrocarbon transformations, and such a radical anion center can play the role of a catalytic activity carrier on acid zeolites.
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Original Russian Text © M.N. Mikhailov, N.D. Chuvylkin, I.V. Mishin, L.M. Kustov, 2009, published in Zhurnal Fizicheskoi Khimii, 2009, Vol. 83, No. 5, pp. 868–872.
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Mikhailov, M.N., Chuvylkin, N.D., Mishin, I.V. et al. On the possibility of the detachment of hydrogen as a result of electron capture by a Broensted center on zeolites. Russ. J. Phys. Chem. 83, 752–755 (2009). https://doi.org/10.1134/S0036024409050124
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DOI: https://doi.org/10.1134/S0036024409050124