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

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.

Automated summary

Cu-exchanged zeolites are potential materials for converting methane to methanol selectively. This study combines time dependent density functional theory with spin-orbit coupling to predict the optical spectra of Cu monomers and dimers in SSZ-13. The theoretical results are compared with experimental measurements, and the presence of Cu-hydroxy dimers and Cu monomers potentially explains the observed UV-vis-NIR spectra.