CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study

被引：29

作者：

Zhanpeisov, NU

Nakatsuji, H

Hada, M

Nakai, H

Anpo, M

机构：

[1] RUSSIAN ACAD SCI,INST CATALYSIS,NOVOSIBIRSK 630090,RUSSIA

[2] UNIV OSAKA PREFECTURE,DEPT APPL CHEM,SAKAI,OSAKA 593,JAPAN

来源：

CATALYSIS LETTERS | 1996年 / 42卷 / 3-4期

关键词：

CO; NO; Cu/zeolite; ab initio quantum-chemical study;

D O I：

10.1007/BF00810684

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：

Ab initio calculations were performed to simulate the interaction between CO or NO and copper-containing zeolite at the SCF level. The zeolite catalysts were modelled by a molecular cluster of composition H8Si3AlO4Cudelta+ with delta = 0, 1. For delta = 0 the oxidation state of the Cu atom corresponds to 1+ in Cu+/zeolite, while for delta = 1 it is equal to 2+ in Cu2+/zeolite. It was found that only Cu+/zeolite should be responsible for CO and NO adsorption from the gas phase. The calculated heats of adsorption compare well with available experimental data and together with adsorption geometries allow us to interpret the observed IR data.

引用

页码：173 / 176

页数：4

共 34 条

[1] PREPARATION AND CHARACTERIZATION OF THE CU+/ZSM-5 CATALYST AND ITS REACTION WITH NO UNDER UV IRRADIATION AT 275 K - IN-SITU PHOTOLUMINESCENCE, EPR, AND FT-IR INVESTIGATIONS [J].