Quantenchemische Untersuchung von selektiven Oxidationsreaktionen an Molybdänoxid-Katalysatoren

• Applicant: Dr. Laurence J. Gregoriades
• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: from 2007 to 2010
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 36104605

Materials based on molybdena are industrially important heterogeneous catalysts, yet the underlying mechanistic principles and reaction steps of many of the processes they catalyse are still insufficiently understood. Although the role of quantum chemical methods in the elucidation of heterogeneous catalytic systems is growing rapidly in significance, theoretical studies addressing selective oxidation processes catalysed by materials based on molybdena are limited. Presented herein is a proposal for the comprehensive theoretical investigation of the mechanisms of activation and transformation of methanol, propane and methane by catalysts based on molybdena. The goal of this investigation is to shed light on the mechanisms of existing catalytic processes and to provide useful information for the design of new and improved catalysts.

• DFG Programme: Research Fellowships
• Host: Professor Dr. Joachim Sauer