Theoretical calculations of the NO2 adsorption on transition metal-exchanged zeolite (metal = Cu, Ag, Au) were carried out using density functional theory and MP2 approaches. A tritetrahedral model (T3) was used to represent a fragment of a zeolite. The density functional calculations predict that the NO2 adsorption energy follows the order: Cu-T3 > Au-T3 > Ao-T3. The analysis of the electronic properties shows that the d(10)-s(1)d(9) promotion favors the interaction between the NO2 molecule and the metallic center. The results show that there is a charge transfer from the metallic ion to the NO2 molecule, which produces a weakening of the N-O bond. The topology of the laplacian of the density correctly predicts the existence of the two stable isomers found in this work, but not the adsorption order.