Electronic Structure of the [Cu₃(μ-O)₃]²⁺ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation.

ABSTRACT: Identifying Cu-exchanged zeolites able to activate C-H bonds and selectively convert methane to methanol is a challenge in the field of biomimetic heterogeneous catalysis. Recent experiments point to the importance of trinuclear [Cu₃(μ-O)₃]²⁺ complexes inside the micropores of mordenite (MOR) zeolite for selective oxo-functionalization of methane. The electronic structures of these species, namely, the oxidation state of Cu ions and the reactive character of the oxygen centers, are not yet fully understood. In this study, we performed a detailed analysis of the electronic structure of the [Cu₃(μ-O)₃]²⁺ site using multiconfigurational wave-function-based methods and density functional theory. The calculations reveal that all

SUBMITTER: Vogiatzis KD 

PROVIDER: S-EPMC5641944 | biostudies-literature | 2017 Oct

REPOSITORIES: biostudies-literature