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A DV-Xα study of lithium-doped magnesium oxide

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Abstract

Quantum-chemical modeling of Li-doped MgO complexes had been carried out. Interaction of anion vacancies with O2 molecule has been considered. It has been confirmed that this interaction can lead to the pronounced activation of lattice oxygen as a reactant participating in the oxidative coupling of methane.

Abstract

Выполненено квантово-химическое моделирование поверхностных комплексов допированного литием MgO: низкокоординированных O− центров, катионных и анионных вакансии. Рассмотрено взаимодеиствие последних с молекуярным кислородом. Показано, что данное взаимодеиствие может приводить к значительнои активации реметочного кислорода, необходимои для их участия в реакциях окислительнои димеризации метана. Обсуждаются проблемы кластерного описания электронных своиств оксидов металлов.

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Authors and Affiliations

  1. Institute of Chemistry of Organic Natural Materials, 660049, Krasnoyarsk, USSR

    A. G. Anshits, E. N. Voskresenskaya, V. V. Rivanenkov, V. A. Nasluzov & K. M. Neiman

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  1. A. G. Anshits
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  2. E. N. Voskresenskaya
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  3. V. V. Rivanenkov
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  4. V. A. Nasluzov
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  5. K. M. Neiman
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Anshits, A.G., Voskresenskaya, E.N., Rivanenkov, V.V. et al. A DV-Xα study of lithium-doped magnesium oxide. React Kinet Catal Lett 46, 285–291 (1992). https://doi.org/10.1007/BF02070947

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  • DOI: https://doi.org/10.1007/BF02070947

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