A theoretical study of water chemisorption on the (001) plane of V2O5

Different sites proposed in the literature for chemisorption of the water m olecules on the (001) plane of V2O5 are studied. A chemisorption site for s uch molecules that has not been studied previously, is also analyzed. Activ ation energies for each of these sites are calculated and compared with exp erimental values in the literature obtained from thermal desorption spectra . From such a comparison, energetically favorable sites for the chemisorpti on of H2O molecules on the (001) plane of V2O5 at room temperature are inde ntified. (C) 1999 Published by Elsevier Science B.V. All rights reserved.