Theoretical study of NO decomposition on Cu-ZSM-5 catalyst models using the density functional method

被引：54

作者：

Yokomichi, Y ^{[1
]}

Yamabe, T ^{[1
]}

Ohtsuka, H ^{[1
]}

Kakumoto, T ^{[1
]}

机构：

[1] OSAKA GAS CO LTD,FUNDAMENTAL RES LABS,KONOHANA KU,OSAKA 554,JAPAN

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1996年 / 100卷 / 34期

关键词：

D O I：

10.1021/jp960403e

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：

The decomposition mechanisms of NO on Cu-ZSM-5 catalyst models were theoretically investigated. The structure and frequency of adsorbed NO on Cu-ZSM-5 and the poisoning of Cu-ZSM-5 by oxygen can be reproduced by the calculations using the density functional method with Huzinaga's MIDI+P basis set.

引用

页码：14424 / 14429

页数：6

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