TY - JOUR
T1 - Density functional calculation on the adsorption of nitrogen oxides and water on ion exchanged ZSM-5
AU - Kanougi, Tomonori
AU - Tsuruya, Hirotaka
AU - Oumi, Yasunori
AU - Chatterjee, Abhijit
AU - Fahmi, Adil
AU - Kubo, Momoji
AU - Miyamoto, Akira
PY - 1998
Y1 - 1998
N2 - 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.
AB - 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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U2 - 10.1016/S0169-4332(98)00115-9
DO - 10.1016/S0169-4332(98)00115-9
M3 - Conference article
AN - SCOPUS:19244376288
SN - 0169-4332
VL - 130-132
SP - 561
EP - 565
JO - Applied Surface Science
JF - Applied Surface Science
T2 - Proceedings of the 1997 4th International Symposium on Atomically Controlled Surfaces and Intefaces, ACSI-4
Y2 - 27 October 1997 through 30 October 1997
ER -