Theoretical calculations, using the density functional theory with the X3LYP and B3LYP hybrid functionals have been applied to study the NOX (x=1,2) adsorption on the (WO3)n (n=2-6) nano-clusters. The adsorption of NO and ...

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, ...

First principles calculations at the DFT level were used for the study of the structures of W8O12H16

and W8O36H24 crystals as a gas sensors for NOx(x=1,2). The geometries were optimized at the

B3LYP and X3LYP ...

Ab initio calculations, using the density functional theory (DFT) with the X3LYP and B3LYP

hybrid functional were applied to study the NO adsorption on the (WO3)n nano-clusters. All the

calculations have been ...

Density functional theory calculations with different functionals have been performed

to investigate the kinetics and mechanism of the thermal decomposition of oxalic acid

in the ...

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). ...