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This study reports the results of a combined experimental and theoretical investigation of a bilayered VO x /TiO x /SiO 2 catalyst consisting of vanadia deposited onto silica containing a submonolayer of titania. Raman spectroscopy indicates that Ti atoms are bonded to the silica support via TiOSi bonds, and Raman and EXAFS data indicate that the vandia is present as isolated...
The present study describes a new method for obtaining a more accurate transition state estimate through interpolation of the reaction pathway. The method can be implemented using the reaction pathway or during the reparameterization step of the modified-growing string method. The transition state estimate is obtained by mapping the location of the maximum in energy along the reaction pathway to a...
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