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

6 Citations (Scopus)

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
StatePublished - Sep 1999

Fingerprint

Zeolites
Carbon Monoxide
zeolites
Density functional theory
density functional theory
Adsorption
Oxidation
oxidation
Molecules
Catalytic oxidation
cyclic compounds
Carbonates
adsorption
Silica
Atoms
Oxygen
molecules
carbonates
silicon dioxide
oxygen

Keywords

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

ASJC Scopus subject areas

  • Catalysis
  • Physical and Theoretical Chemistry

Cite this

CO oxidation catalyzed by Cu-exchanged zeolites : A density functional theory study. / Sengupta, D.; Schneider, W. F.; Hass, K. C.; Adams, James.

In: Catalysis Letters, Vol. 61, No. 3-4, 09.1999, p. 179-186.

Research output: Contribution to journalArticle

Sengupta, D, Schneider, WF, Hass, KC & Adams, J 1999, 'CO oxidation catalyzed by Cu-exchanged zeolites: A density functional theory study', Catalysis Letters, vol. 61, no. 3-4, pp. 179-186.
Sengupta, D. ; Schneider, W. F. ; Hass, K. C. ; Adams, James. / CO oxidation catalyzed by Cu-exchanged zeolites : A density functional theory study. In: Catalysis Letters. 1999 ; Vol. 61, No. 3-4. pp. 179-186.
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