CO oxidation catalyzed by Cu‐exchanged zeolites: a density functional theory study
- Cite this article as:
- Sengupta, D., Schneider, W., Hass, K. et al. Catalysis Letters (1999) 61: 179. doi:10.1023/A:1019053729010
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.