Identifying hydroxylated copper dimers in SSZ-13 via UV-vis-NIR spectroscopy

Florian Göltl, Saurabh Bhandari, Edgard A. Lebrón-Rodríguez, Jake I. Gold, Stacey I. Zones, Ive Hermans, James A. Dumesic, Manos Mavrikakis

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


Cu-Exchanged zeolites are promising materials for the selective conversion of methane to methanol. Their activity is attributed to the presence of small Cu-oxo and Cu-hydroxy clusters, but the nature of active centers in various zeolite structures is still under debate. In this contribution, we combine time dependent density functional theory with spin-orbit coupling to predict the optical spectra of various Cu monomers and dimers in SSZ-13. We furthermore compare theoretical results to experimental measurements and find that the presence of Cu-hydroxy dimers and Cu monomers could potentially explain the experimentally observed UV-vis-NIR spectra.

Original languageEnglish (US)
JournalCatalysis Science and Technology
StateAccepted/In press - 2022

ASJC Scopus subject areas

  • Catalysis


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