Investigation on NOx adsorption in [M′]-MAPO-5 (M = Si, Ti; M′ = Ag, Cu) by density functional theory calculation

▸ [M′]-MAPO-5 (M = Si, Ti; M′ = Ag, Cu) has good resistance capability to H2O and SO2. ▸ Adsorption strength follows the decreasing order of NO2 > NO > N2O. ▸ [Cu]-MAPO-5 is more effective for the activation of NOx than [Ag]-MAPO-5. ▸ [M′]-MAPO-5 has a stronger adsorption for NO, NO2, SO2and O2 than [M′]-AlMOR. ▸ NBO results are in reasonable agreement with adsorption interaction strengths.