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Structure of bi- and trinuclear clusters of aluminum ions at the cationic sites of mordenite

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Abstract

The structures and stability of bi- and trinuclear Al clusters at the cationic sites in an 8-membered ring of mordenite are calculated within the cluster approach using the DFT method. Adsorption heats of hydrogen and water, hydrogenation and hydrolysis reactions are compared with similar values for the Ga cluster at the cationic sites of a similar Ga-exchange form of mordenite whose existence is consistent with the experiment. The effect of a different arrangement of lattice aluminum atoms in the 8-membered ring of mordenite is analyzed.

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Authors and Affiliations

  1. Moscow State University, Moscow, Russia

    A. V. Larin & G. M. Zhidomirov

  2. Plasmonika, Ural Building, Skolkovo Center, Moscow oblast, Russia

    A. V. Larin

  3. Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia

    G. M. Zhidomirov

Authors
  1. A. V. Larin
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  2. G. M. Zhidomirov
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Correspondence to A. V. Larin.

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Original Russian Text © 2014 A. V. Larin, G. M. Zhidomirov.

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Translated from Zhurnal Strukturnoi Khimii, Vol. 55, No. 4, pp. 619–630, July–August, 2014.

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Larin, A.V., Zhidomirov, G.M. Structure of bi- and trinuclear clusters of aluminum ions at the cationic sites of mordenite. J Struct Chem 55, 583–594 (2014). https://doi.org/10.1134/S0022476614040015

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  • DOI: https://doi.org/10.1134/S0022476614040015

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