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LINUX Cluster Project

Heterogene Katalyse


Institution

  • Name: Lehrstuhl für Technische Chemie II
  • Address: Lichtenbergstraße 4, 85748 Garching
  • Project Proposal Date: 2020-04-21 15:53:28

Abstract:

The activation and functionalization of methane is one of the great challenges in catalysis. In particular, the direct conversion of natural gas into methanol is considered to be attractive because of its transformation in liquid feedstocks. In nature the enzyme methane monooxygenase converts methane to methanol at ambient temperatures and pressures. It is well know that the acitve species of this enzyme is an Cu center. In order to find an adequate catalyst to activate C-H bonds several mono-, bi- and trinuclear Cu catalysts are prepared and tested in the conversion of methane to methanol or cyclohaxane to cyclohexanol. To get a greater insight of the mechanism (thermodynamic minimas, reactive intermediates) we would like to do some additional theoretical DFT studies. Furthermore, EPR studies suggest some anti-ferromagnetic interactions among Cu(II) ions in bi- or trinuclear complexes. DFT calculations could clarify these observations and could provide some insights into the spin-coupling interactions.