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This content will become publicly available on March 7, 2017

Title: The stability of copper oxo species in zeolite frameworks

Cu-exchanged zeolites are promising heterogeneous catalysts, as they provide a confined environment to carry out highly selective reactions. Furthermore, the knowledge of how the zeolite framework and the location of Al atoms therein affect the adsorption of copper species is still not well understood. In this work, DFT was used to investigate the adsorption of potential Cu oxo active species suggested in the literature [Cu(η2-O2), Cu(µ-O)Cu, and Cu2O2] into zeolites with different pore sizes and shapes (AFI, CHA, TON, MOR, and MFI). The calculations revealed that both monomeric and dimeric Cu oxo species bind strongly to the O atoms of the lattice. For the monometallic species similar adsorption energies are obtained with the different zeolite frameworks, whereas an optimum Al–Al distance is required for the dimeric species.
 [1] ;  [2]
  1. SLAC National Accelerator Lab., Menlo Park, CA (United States). SUNCAT Center for Interface Science and Catalysis; Univ. Autonoma de Barcelona, Barcelona (Spain)
  2. Univ. Autonoma de Barcelona, Barcelona (Spain); Stanford Univ., Stanford, CA (United States)
Publication Date:
OSTI Identifier:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
European Journal of Inorganic Chemistry
Additional Journal Information:
Journal Volume: 2016; Journal Issue: 10; Journal ID: ISSN 1434-1948
ChemPubSoc Europe
Research Org:
SLAC National Accelerator Lab., Menlo Park, CA (United States). SUNCAT Center for Interface Science and Catalysis
Sponsoring Org:
Country of Publication:
United States
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE heterogeneous catalysis; zeolites; coppe; oxido ligands; Density Functional Theory calculations