Computational study of benzene-to-phenol oxidation catalyzed by N 2O on iron-exchanged ferrierite

Nelly A. Kachurovskaya (Corresponding author), Georgii M. Zhidomirov, Rutger A. van Santen

    Research output: Contribution to journalArticleAcademicpeer-review

    46 Citations (Scopus)

    Abstract

    An Fe(II) ion at an α-cation exchange position of ferrierite, (Fe)α, was taken as a model for the active site in nitrous oxide decomposition and in the selective oxidation of phenol with nitrous oxide. The oxygen that is deposited via the decomposition of N2O is commonly referred to as α-oxygen, (O)α. Comparison with the results of cluster model calculations was performed for reaction of benzene-to-phenol oxidation. Periodic calculations predict the same reaction path for benzene oxidation as does the cluster model study. Differences in the adsorption modes for both types of calculations were analyzed and discussed.

    Original languageEnglish
    Pages (from-to)5944-5950
    Number of pages7
    JournalJournal of Physical Chemistry B
    Volume108
    Issue number19
    DOIs
    Publication statusPublished - 13 May 2004

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