A periodic DFT approach was used to study the energetic, electronic and structural changes produced by the V, Fe and Ni sub layer doped of the MgO (100) and BaO (100) surfaces and the effect of these changes over the adsorption of NO and NO2. Results indicate that the higher capacity of donating charge of the transition metal atoms improves the ability of the surfaces to transfer charge to the molecules. The charge transferred goes to NO and NO2 antibonding orbitals which makes them more reactive hence the interaction becomes stronger. A good lineal correlation between the charge transferred and the calculated adsorption energy was found, that is, as the charge transferred increases the adsorption energy increases. The interaction between the NO or NO2 molecule on doped surfaces not only depends of the charge transferred, surface structural changes produced by the doping with transition metal atoms increase the adsorption energy specially on the BaO (100) surface where the surface structural changes were more noticeable. Calculated stretching frequency of a NO in a eta(1)-N configuration indicates that this is the most stable specie found for the adsorption of NO on terraces of the MgO (100) surface around 77 K and that the sub layer Ni doped BaO (100) surface could be a promising material for the decomposition of NO2. (C) 2017 Elsevier B.V. All rights reserved.