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). ...

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 ...