Abstract
Removal of nitrogen oxides (NOx) from exhaust gases in the presence of excess oxygen is a major problem. Our work is aimed in a direction to propose effective catalyst for NOx removal. Configuration and electronic states of adsorbed NOx species on various ion exchanged ZSM-5 have been investigated by quantum chemical calculation based on Density Functional Theory (DFT). In case of NO adsorption on monovalent and divalent metal cations, nitrogen atom of NO molecule interacts with exchanged metal cations. Whereas in case of the trivalent metal cations extraframework oxygen is also involved along with the exchanged cations in adsorption process. NO2 and H2O adsorption over exchanged metal cation were also studied. Different combination of exchangeable metal cations over NOx adsorption was studied. Large affinity of NOx was observed, when Cu+, (Fe–OH)+, (Co–OH)+, (In–O)+, (Tl–O)+ are present in ZSM-5 as exchanged cations.
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