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Quantum-chemical investigation of the interaction of propene and oxygen with solid CoO−MgO surfaces

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Abstract

The interaction of propene and oxygen with Co2+, Co3+ and Mg2+ ions on the MgO lattice surface, as well as the adsorption of charged forms of O −2 and π-allyl radical have been studied by a quantum-chemical method. Propene adsorption has been found to be stronger on Co3+ than on Co2+ and Mg2+ ions. Unlike propene, oxygen is adsorbed more strongly on Co2+ ions with subsequent electron transfer to an oxygen molecule. The data obtained are compared with experimental results.

Abstract

С помощью квантово-химического метода изучались взаимодействие пропилена и кислорсда с ионами Co2+, Co3+ и Mg2+ на поверхности решетки MgO, а также адсорбция заряженной формы O −2 и п-аллиьного радикала. Показано, что адсорбция пропилена должна происходить более прочно на ионах Co3+, чем на ионах Co2+ и Mg2+. В противо-положность пропилену кислород адсорбируется более прогно на ионах Co2+ с последующим электронным переносом на молекулу кислорода. Полученные результаты сопоставлены с экспериментальными данными.

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Authors and Affiliations

  1. Institute of Organic Chemistry, Bulgarian Academy of Sciences, Moscow

    N. Neshev, A. Andreev & D. M. Shopov

  2. Institute of Chemical Physics, Academy of Sciences of the USSR, Moscow

    A. A. Kadushin & O. V. Krylov

Authors
  1. N. Neshev
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  2. A. Andreev
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  3. D. M. Shopov
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  4. A. A. Kadushin
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  5. O. V. Krylov
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Neshev, N., Andreev, A., Shopov, D.M. et al. Quantum-chemical investigation of the interaction of propene and oxygen with solid CoO−MgO surfaces. React Kinet Catal Lett 4, 269–274 (1976). https://doi.org/10.1007/BF02062008

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  • DOI: https://doi.org/10.1007/BF02062008

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