TY - JOUR
T1 - The adsorption of nitrogen oxides and water on rare-earth ion-exchanged ZSM-5
T2 - A density functional study
AU - Luo, Yi
AU - Wan, Xiaohong
AU - Ito, Yuki
AU - Takami, Seiichi
AU - Kubo, Momoji
AU - Miyamoto, Akira
PY - 2002/12/30
Y1 - 2002/12/30
N2 - In this study, we present the adsorption behavior of NO, NO 2 and H 2 O on trivalent rare-earth ion-exchanged ZSM-5 (RE-ZSM-5; RE = La, Ce, Nd, Sm, Gd and Dy) using density functional theory. The results show that Ce-ZSM-5 is more effective for the activation of NO x than La-ZSM-5 and Nd-ZSM-5, which is in good agreement with experimental results. The present investigation also suggests that Dy-ZSM-5 has a considerable ability for the activation of NO 2 as compared to Sm-ZSM-5 and Gd-ZSM-5. Furthermore, the Ce-, Nd- and Dy-analogues posses a quite stronger affinity for NO x and that the low affinity of H 2 O indicate the poisoning resistance ability of these catalysts. In addition, the relationship between the adsorption energy of NO and the contribution of NO-2π g 1 molecular orbital was also investigated in the NO/RE-ZSM-5 adsorption complex.
AB - In this study, we present the adsorption behavior of NO, NO 2 and H 2 O on trivalent rare-earth ion-exchanged ZSM-5 (RE-ZSM-5; RE = La, Ce, Nd, Sm, Gd and Dy) using density functional theory. The results show that Ce-ZSM-5 is more effective for the activation of NO x than La-ZSM-5 and Nd-ZSM-5, which is in good agreement with experimental results. The present investigation also suggests that Dy-ZSM-5 has a considerable ability for the activation of NO 2 as compared to Sm-ZSM-5 and Gd-ZSM-5. Furthermore, the Ce-, Nd- and Dy-analogues posses a quite stronger affinity for NO x and that the low affinity of H 2 O indicate the poisoning resistance ability of these catalysts. In addition, the relationship between the adsorption energy of NO and the contribution of NO-2π g 1 molecular orbital was also investigated in the NO/RE-ZSM-5 adsorption complex.
KW - Adsorption
KW - Density functional theory
KW - Molecular orbital
KW - NO and H O
KW - Rare earth
KW - ZSM-5
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U2 - 10.1016/S0169-4332(02)00997-2
DO - 10.1016/S0169-4332(02)00997-2
M3 - Article
AN - SCOPUS:0037203062
SN - 0169-4332
VL - 202
SP - 283
EP - 288
JO - Applied Surface Science
JF - Applied Surface Science
IS - 3-4
ER -