CO oxidation catalyzed by Cu-exchanged zeolites: A density functional theory study

D. Sengupta, W. F. Schneider, K. C. Hass, James Adams

Research output: Contribution to journalArticle

7 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)179-186
Number of pages8
JournalCatalysis Letters
Volume61
Issue number3-4
DOIs
StatePublished - Sep 1999

Keywords

  • CO oxidation
  • Cu-ZSM-5
  • DFT
  • Zeolites

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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