The adsorption of nitrogen oxides and water on rare-earth ion-exchanged ZSM-5: A density functional study

Yi Luo; Xiaohong Wan; Yuki Ito; Seiichi Takami; Momoji Kubo; Akira Miyamoto

doi:10.1016/S0169-4332(02)00997-2

The adsorption of nitrogen oxides and water on rare-earth ion-exchanged ZSM-5: A density functional study

Yi Luo, Xiaohong Wan, Yuki Ito, Seiichi Takami, Momoji Kubo, Akira Miyamoto

Materials Design Division

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	283-288
Number of pages	6
Journal	Applied Surface Science
Volume	202
Issue number	3-4
DOIs	https://doi.org/10.1016/S0169-4332(02)00997-2
Publication status	Published - 2002 Dec 30

Keywords

Adsorption
Density functional theory
Molecular orbital
NO and H O
Rare earth
ZSM-5

ASJC Scopus subject areas

Chemistry(all)
Condensed Matter Physics
Physics and Astronomy(all)
Surfaces and Interfaces
Surfaces, Coatings and Films

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10.1016/S0169-4332(02)00997-2

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title = "The adsorption of nitrogen oxides and water on rare-earth ion-exchanged ZSM-5: A density functional study",

abstract = " 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.",

keywords = "Adsorption, Density functional theory, Molecular orbital, NO and H O, Rare earth, ZSM-5",

author = "Yi Luo and Xiaohong Wan and Yuki Ito and Seiichi Takami and Momoji Kubo and Akira Miyamoto",

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doi = "10.1016/S0169-4332(02)00997-2",

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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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SN - 0169-4332

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ER -

The adsorption of nitrogen oxides and water on rare-earth ion-exchanged ZSM-5: A density functional study

Abstract

Keywords

ASJC Scopus subject areas

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