The interaction between NO and Z-CuO zeolite models:: ab initio and density functional theory (DFT) study

In the present work, we report a theoretical study about the interaction between the NO molecule and the Z-CuO zeolite. The zeolite was modeled with the H3Si(OCuO)AlH3 (B1CuO) and H3Si(OCuO)Al(OH)(2)OSiH3 (B2CUO) clusters. The interaction was studied by using the computational methods of quantum mechanics: ab initio at Hartree-Fock (HF) theoretical level and density functional theory (DFT) at B3LYP hybrid approach. We calculated the geometry of isolated NO, NO2, B-1-CuO, B-2-CuO and the NO-complexes through optimization procedures at HF and B3LYP levels of theory. The standard STO-3G, 321G**, 6-31G** and 6-31 + G(d,p) basis sets were employed for the calculations. The electronic properties of the species were analyzed following the Mulliken atomic charge population scheme, and the stability of the complexes was analyzed in terms of the energetics of the involved species.