FUEL Velu Subramani  Tuesday, March 29, 2011 

211 - Dynamic characterization of Co/TiO2 Fischer-Tropsch catalysts with infrared spectroscopy and DFT calculations

Jie Gao, Emiel de Smit, George B. Fitzgerald, Bert M. Weckhuysen, Simon G. Podkolzin Department of Chemical Engineering and Materials Science, Stevens Institute of Technology, Hoboken, New Jersey, United States; Department of Inorganic Chemistry and Catalysis, Debye Institute for Nanomaterials Science, Utrecht University, 3584CA Utrecht, The Netherlands; Accelrys, San Diego, California, United States

A series of catalysts with cobalt nanoparticles supported on titania were studied as a function of the preparation method and reduction temperature. The catalysts were characterized by a variety of techniques, including infrared spectroscopy under actual reaction conditions. A close integration between experimental techniques and density functional theory calculations with vibrational analyses allowed us, for the first time, to monitor and interpret dynamic catalyst surface changes. The catalysts were found to transform dynamically, depending on the pretreatment and reaction conditions, between metallic Co and Co(II) oxide, resulting in significant activity changes. These results were used to develop a new methodology for evaluating the oxidation extent of cobalt nanoparticles based on infrared spectroscopic measurements and to assess reaction mechanisms at the molecular level on experimentally calibrated surface models.

Tuesday, March 29, 2011 09:15 AM
Fuels, Chemicals, Materials and Energy from Coal, Biomass, Natural Gas, and Other Natural Resources (08:30 AM - 11:50 AM)
Location: Anaheim Marriott
Room: Grand Blrm B


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