of aluminum, so that carbon acts not only as a carbide former agent but also as a reductant. Aluminum and carbon contents of the mixture were altered according to the following reaction: WO3 + (4 − 1.5x)C + xAl = WC + (x/2)Al2O3 + (3 − 1.5x)CO(g). The value...

Ab initio calculations, using the density functional theory with the B3LYP functional, have been

applied to study the NO adsorption on the (WO3)n nano-clusters. For this study some general clusters

with n=2, 3, 4, 6 have been chosen...

accordance to population analysis.

By using a hybrid DFT/MM calculation at the B3LYP/LANL2DZ:UFFof WO3, and by

adding adsorbed NO molecules to the WO3 surface, we have shown that NO adsorbs as

neutral on perfect (vacancy free) WO3...

DOS comparisons of the WO3 before and after NO2 adsorption shows that the most obvious change is that all bands shift towards low energies after adsorption, leading to the partial filling of the conduction band maximum(CBM). DOS analysis suggests...

of the reaction, including the Gibbs free energy

change(ΔGᵒ), enthalpy change(ΔHᵒ),and entropy change(ΔSᵒ) have been calculated. As

a result it can be concluded that WO3 crystal can be used for NO sensing.

All calculations were done using...

and single crystal X-ray determination. Full decomposition of the hybrid leads to WO3 powder was studied by IR, SEM and XRD....

Ultrafine WO3 nanoparticles were synthesized by nanocasting route, using mesoporous SiO2 as a template. BET measurements showed a specific surface area of 700 m 2/gr for synthesized SiO2, while after impregnation and template removal, this area...