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...

the GAUSSIAN 09 package using LANL2DZ basis set.

X3LYP method predicts stronger physical adsorption computed than B3LYP. NBO and the DOS

methods were also done in order to analyze the electronic structure which leads to shifting energy...