Density functional calculation on the adsorption of nitrogen oxides and water on ion exchanged ZSM-5

被引：21

作者：

Kanougi, T ^{[1
]}

Tsuruya, H ^{[1
]}

Oumi, Y ^{[1
]}

Chatterjee, A ^{[1
]}

Fahmi, A ^{[1
]}

Kubo, M ^{[1
]}

Miyamoto, A ^{[1
]}

机构：

[1] Tohoku Univ, Grad Sch Engn, Dept Chem Mat, Aoba Ku, Sendai, Miyagi 98077, Japan

来源：

APPLIED SURFACE SCIENCE | 1998年 / 130卷

关键词：

NO(x); water; adsorption; ZSM-5; density functional study;

D O I：

10.1016/S0169-4332(98)00115-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Removal of nitrogen oxides (NO(x)) 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 NO(x) removal. Configuration and electronic states of adsorbed NO(x) 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. NO(2) and H(2)O adsorption over exchanged metal cation were also studied. Different combination of exchangeable metal cations over NO(x) adsorption was studied. Large affinity of NO(x) was observed, when Cu(+), (Fe-OH)(+), (Co-OH)(+), (In-O)(+), (Tl-O)(+) are present in ZSM-5 as exchanged cations. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：561 / 565

页数：5

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