Abstract
The semiempirical charge sensitivity analysis in atomic resolution has been applied to the V 2O 5, clusters modelling active sites of vanadia catalysts, ranging from 1 to 15 pyramidal units, and to selected (n-V 2O 5)H 2 chemisorption systems. Both the atomic and normal population mode sensitivities are reported. In particular, it is shown that the atomic Fukui function distribution and the topology of the energetically most important normal modes provide adequate sensitivity and reactivity criteria leading to predictions supporting an earlier SCF MO description of the chemisorption/desorption processes on vanadia surfaces, which identified differences in catalytic functions of various types of oxygens on the surface. The influence of the shape and size of a cluster on the charge sensitivity data has been examined in order to identify the smallest adequate active site representation.
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