The interaction of CO, N2 and NO with Cu cations in ZSM-5:: quantum chemical description and IR study

被引：49

作者：

Broclawik, E

Datka, J

Gil, B

Piskorz, W

Kozyra, P

机构：

[1] Polish Acad Sci, Inst Catalysis, PL-30239 Krakow, Poland

[2] Jagiellonian Univ, Fac Chem, PL-30060 Krakow, Poland

来源：

TOPICS IN CATALYSIS | 2000年 / 11卷 / 1-4期

关键词：

CuZSM-5; NO activation; IR frequencies; DFT calculations;

D O I：

10.1023/A:1027235511555

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

In this paper we study the properties of Cu ions and their interactions with diatomic molecules in Cu-exchanged ZSM-5. We present DFT quantum chemical calculations for models composed of the Cu site and a diatomic molecule accompanied by IR investigations for various forms of CuZSM-5. Two series of calculations with density functional theory have been undertaken in order to investigate the influence of zeolitic framework on properties of exchanged cations: (i) for small models built of free mono- and divalent copper cation interacting with CO, N-2 and NO and (ii) 5- or 6-member ring models of ZSM-5 hosting the cation and a diatomic molecule. Comparison of calculated and experimental IR X-Y frequencies supports our model and brings some insight into the activation mechanism.

引用

页码：335 / 341

页数：7

共 23 条

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