Quantum chemical modeling (DFT) of active species on the V-W-O catalyst surface in various redox conditions

This study concerns quantum chemical modeling of water behaviour on V-W-O s ystems. It was undertaken in order to validate the hypothesis that the pres ence of W atoms on (001) surface of the crystalline vanadia-like species, f acilitates low temperature water dissociation. Quantum chemical calculation s were done with the use of modern electronic structure methodology, based on the density functional theory (DFT). The program package DMol of Molecul ar Simulations, was applied for the calculations. The calculations were per formed for small clusters representing two adjacent metal sites, in pentaco ordinated oxygen environment, analogous to bipiramidal clusters, introduced in description of the (001) layers of vanadium pentoxide. (C) 2000 Elsevie r Science Ltd. All rights reserved.