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CO oxidation catalyzed by Cu‐exchanged zeolites: a density functional theory study

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Abstract

The catalytic oxidation of CO by Cu‐exchanged high‐silica zeolites (e.g., ZSM‐5) has been investigated theoretically using density functional theory. Calculations reveal two distinct, parallel pathways for oxidation of CO: (i) adsorption of O2= on a reduced Cu site followed by O atom abstraction by CO, and (ii) adsorption of CO followed by its reaction with O2= to form a cyclic compound which decomposes to form CO2=. The reduced site is regenerated via two different pathways, both of which involve oxidation of one or more CO molecules: (i) abstraction of atomic oxygen by CO from the oxidized active site, and (ii) formation of a carbonate species followed by its reaction with a molecule of CO. The relevance of these reactions to the reduction of NO is discussed.

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Authors and Affiliations

  1. Department of Chemical, Bio and Materials Engineering, Arizona State University, Tempe, AZ, 85287, USA

    D. Sengupta & J.B. Adams

  2. Ford Research Laboratory, MD 3028/SRL, Dearborn, MI, 48121‐2053, USA

    W.F. Schneider & K.C. Hass

Authors
  1. D. Sengupta
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  2. W.F. Schneider
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  3. K.C. Hass
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  4. J.B. Adams
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Sengupta, D., Schneider, W., Hass, K. et al. CO oxidation catalyzed by Cu‐exchanged zeolites: a density functional theory study. Catalysis Letters 61, 179–186 (1999). https://doi.org/10.1023/A:1019053729010

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