Journal
SURFACE SCIENCE
Volume 601, Issue 9, Pages 2054-2065Publisher
ELSEVIER
DOI: 10.1016/j.susc.2007.03.002
Keywords
molybdenum; alumina; catalyst; ethene; metathesis; density functional calculations; Gaussian; molybdacyclobutane
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Ethene metathesis proceeding on monomeric and dimeric Mo species on the (1 0 0) and (1 1 0) gamma-alumina is investigated by density functional theory, applying the cluster approach. The calculated vibrational frequencies of the surface OH groups are assigned to the experimental IR bands. It is shown that both monomeric and dimeric Mo forms can be the active sites of olefin metathesis. Metathesis activity and stability of the Mo-methylidene centres depend on their location on alumina. The differences in the sites reactivity are explained on the basis of their geometrical and electronic structure parameters. For the monomeric centres, isomerisation of the trigonal bipyramidal intermediate to the stable square pyramidal molybdacyclobutane is kinetically favoured over the cycloreversal step. The situation is opposite in the case of the dimeric species. (c) 2007 Elsevier B.V. All rights reserved.
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