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The Loewenstein rule: the increase in electron kinetic energy as the reason for instability of Al–O–Al linkage in aluminosilicate zeolites

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Abstract

Problem of Al–O–Al linkage in aluminosilicate materials or Al-avoidance is discussed for two zeolite structures (phillipsite and brewsterite) exchanged with Mg2+ cations. All models are fully optimized at periodic Hartree–Fock and hybrid density functional theory levels (the CRYSTAL code). Their properties are then calculated at the periodic level with the same basis sets. The reasons for the instability of the zeolite structures including the Al–O–Al moieties are interpreted on the basis of cell energy decomposition. This destabilization comes from an increase in kinetic energy if the Al–O(Mg)–Al moieties are present in zeolites. This effect is discussed in parallel with already known variational evidences in favor of dominating role of kinetic energy for stability of molecular systems.

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Notes

  1. The VR value shifts the energy scale requiring at least 6 digits after comma. This 6th digit corresponds nearly to 10-3 a.u. or 0.63 kcal/mol. For the Utot, the third digit after comma corresponds to kcal/mol. The validity of the digits of VR value is discussed below in the text.

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Acknowledgments

The author is indebted to Dr. V.I. Pupyshev for the stimulating discussions and propositions, to Prof. D.P. Vercauteren and Dr. A.A. Rybakov for permanent help, and to Mr. D.M. Kovtun for the references to the publications of K. Rudenberg et al. and for his interest in our work. The author thanks the financial support of Ministry of Education and Science of Russian Federation (Minobrnauka, GK No 07.514.11.4150). The author acknowledges the FUNDP, F.R.S.-FRFC (convention 2.4.617.07.F) for the use of the Namur Interuniversity Scientific Computing Facility Centre (Belgium) and Computer Complex SKIF of Moscow State University “Lomonosov” and “Chebyshev” for computational time. RFFI is deeply acknowledged for the grant 12-03-00749a.

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Authors and Affiliations

  1. Department of Chemistry, Moscow State University, Leninskie Gory, 119991, Moscow, Russia

    Alexander V. Larin

  2. OOO Plasmonika, Ural Building, 100, Novaya street, Skolkovo startup Village, Odintsovsky district, 143025, Moscow, Russia

    Alexander V. Larin

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  1. Alexander V. Larin
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Correspondence to Alexander V. Larin.

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Larin, A.V. The Loewenstein rule: the increase in electron kinetic energy as the reason for instability of Al–O–Al linkage in aluminosilicate zeolites. Phys Chem Minerals 40, 771–780 (2013). https://doi.org/10.1007/s00269-013-0611-7

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  • DOI: https://doi.org/10.1007/s00269-013-0611-7

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