AVS 52nd International Symposium
    Surface Science Wednesday Sessions
       Session SS2-WeM

Paper SS2-WeM7
Correlation Between Electronic Structure and Chemical/Catalytic Reactivity of TiO@sub 2@(110) Supported Vanadia Catalysts

Wednesday, November 2, 2005, 10:20 am, Room 203

Session: Reactions on Metals & Oxides
Presenter: S. Lee, Texas A&M University
Authors: S. Lee, Texas A&M University
G.W. Zajac, Innovene Corporation
D.W. Goodman, Texas A&M University
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The adsorption and reaction of ethanol on model catalysts comprised of vanadium and vanadia deposited on rutile TiO@sub 2@(110) have been studied using temperature programmed desorption (TPD), X-ray and UV photoelectron spectroscopy (XPS and UPS), metastable impact electron spectroscopy (MIES), and low energy electron diffraction (LEED). Vanadium and vanadia films were prepared on TiO@sub 2@(110) under UHV conditions and the changes in their electronic properties were monitored following the adsorption and reaction of ethanol. Comparisons are made to Density of States generated from DFT calculations of small slabs of VO@sub x@/TiO@sub 2@ (Rutile) via the commercial codes of CASTEP and DMOL@super 3@ from Accelrys Inc. Dissociative adsorption of ethanol leads to the formation of ethylene at 650 K on TiO@sub 2@ supported vanadium. The activity for this reaction was found to depend markedly on the vanadium oxidation state.