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Quantum chemical study of nitrous oxide adsorption and decomposition on Lewis acid sites

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Abstract

Density functional calculations demonstrate that ordinary Lewis sites containing three‐ and five‐coordinated Al are unlikely to decompose N2O, since the formation of a weak Al–O bond does not compensate the N–O bond rupture. The ground state of the calculated cluster–oxygen adsorption complexes is triplet. The considered hypothetical site Al(OH)4AlO can be reactive towards the N2O decomposition with the heat -17.8 kcal/mol and activation barrier 19.7 kcal/mol.

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Authors and Affiliations

  1. Boreskov Institute of Catalysis, SB RAS, Prosp. Ak. Lavrentieva 5, Novosibirsk, 630090, Russia

    Alexey L. Yakovlev & George M. Zhidomirov

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  1. Alexey L. Yakovlev
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  2. George M. Zhidomirov
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Yakovlev, A.L., Zhidomirov, G.M. Quantum chemical study of nitrous oxide adsorption and decomposition on Lewis acid sites. Catalysis Letters 63, 91–95 (1999). https://doi.org/10.1023/A:1019092232161

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