The stability of copper oxo species in zeolite frameworks

Vilella, Laia; Studt, Felix

doi:10.1002/ejic.201501270

Title: The stability of copper oxo species in zeolite frameworks

Journal Article · Mon Mar 07 00:00:00 EST 2016 · European Journal of Inorganic Chemistry

DOI:https://doi.org/10.1002/ejic.201501270· OSTI ID:1262290

Vilella, Laia ^[1]; Studt, Felix ^[2]

SLAC National Accelerator Lab., Menlo Park, CA (United States). SUNCAT Center for Interface Science and Catalysis; Univ. Autonoma de Barcelona, Barcelona (Spain)
Univ. Autonoma de Barcelona, Barcelona (Spain); Stanford Univ., Stanford, CA (United States)

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.

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Research Organization:: SLAC National Accelerator Lab., Menlo Park, CA (United States). SUNCAT Center for Interface Science and Catalysis

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1262290

Journal Information:: European Journal of Inorganic Chemistry, Vol. 2016, Issue 10; ISSN 1434-1948

Publisher:: ChemPubSoc EuropeCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 25 works

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Cu-Exchanged Ferrierite Zeolite for the Direct CH4 to CH3OH Conversion: Insights on Cu Speciation from X-Ray Absorption Spectroscopy Pappas, Dimitrios K.; Borfecchia, Elisa; Lomachenko, Kirill A. Topics in Catalysis, Vol. 62, Issue 7-11 https://doi.org/10.1007/s11244-019-01160-7	journal	March 2019
Quantification and Statistical Analysis of Errors Related to the Approximate Description of Active Site Models in Metal‐Exchanged Zeolites Thirumalai, Hari; Rimer, Jeffrey D.; Grabow, Lars C. ChemCatChem, Vol. 11, Issue 20 https://doi.org/10.1002/cctc.201901229	journal	September 2019

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Title: The stability of copper oxo species in zeolite frameworks

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Cited By (3)

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