We combine in situ XAS and DFT to determine the local structure of Cu(I) ions in the Cu-exchanged mordenite (MOR) zeolite, one of the most promising materials for the selective oxidation of methane to methanol. Data analysis points to a quasi-linear coordination geometry in the MOR side pocket and suggests that ca. 20% of the Cu-ions exist as coupled di-copper(I) species, paving the way for more detailed structural refinements.
Local structure of Cu(I) ions in the MOR zeolite: A DFT-assisted XAS study
Martini A.;Negri C.;Borfecchia E.
2020-01-01
Abstract
We combine in situ XAS and DFT to determine the local structure of Cu(I) ions in the Cu-exchanged mordenite (MOR) zeolite, one of the most promising materials for the selective oxidation of methane to methanol. Data analysis points to a quasi-linear coordination geometry in the MOR side pocket and suggests that ca. 20% of the Cu-ions exist as coupled di-copper(I) species, paving the way for more detailed structural refinements.
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