ISSN:
1572-879X
Keywords:
CO oxidation
;
Cu‐ZSM‐5
;
zeolites
;
DFT
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1023/A:1019053729010
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