Theoretical analysis of oxygen-bridged Cu pairs in Cu-exchanged zeolites

B. R. Goodman, W. F. Schneider, K. C. Hass, James Adams

Research output: Contribution to journalArticlepeer-review

63 Scopus citations


O- and O2-bridged Cu pairs in zeolitic environments are examined using density functional theory with cluster models. Both types of oxocation ([CuOCu]2+ and [CuO2Cu]2+) are found to be highly stable for conditions likely to exist in Cu-ZSM-5. A variety of geometric isomers with different electronic states and preferred Cu-Cu distances are described. Possible implications for "autoreduction", NO decomposition, and other reactions involving Cu pairs in ZSM-5 are explored.

Original languageEnglish (US)
Pages (from-to)183-188
Number of pages6
JournalCatalysis Letters
Issue number4
StatePublished - 1998


  • Copper zeolite catalysts
  • Cu oxocations
  • Cu-ZSM-5
  • Density functional theory
  • Oxygen-bridged Cu pairs

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry


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