IR studies and DFT calculations concerning the status of Cu+ ions in CuZSM-5 and CuMCM-41

被引：23

作者：

Datka, J ^{[1
]}

Kozyra, P ^{[1
]}

Kukulska-Zajac, E ^{[1
]}

机构：

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

来源：

CATALYSIS TODAY | 2004年 / 90卷 / 1-2期

关键词：

DeNO(x); CuZSM-5; CuMCM-41; IR spectroscopy; DFT calculations;

D O I：

10.1016/j.cattod.2004.04.050

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

The average electron donor properties of Cu+ ions in CuZSM-5 were found to be stronger than in CuMCM-41. This was evidenced by IR studies of CO, N-2 and NO adsorption. The stronger electron donor properties of Cu+ the stronger it activates adsorbed molecules by pi-back donation. This is why Cu+ ions in CuZSM-5 are more active in "deNOx" reaction than in CuMCM-41. IR studies of CO and N-2 desorption showed that Cu+ ions in both CuZSM-5 and CuMCM-41 were heterogeneous and the Cu+ sites of various electron donor properties were present. Quantumchemical DFT calculations showed that the electron donor properties of Cu+ (electrical charge and energy of HOMO) depend on the location of Cu+ in zeolites. Cu+ ions in 6 sites (of higher number of oxygen atoms surrounding the cation) are stronger electron donor than Cu+ ions in beta sites. The calculations evidenced also that Cu+ in alpha sites activate stronger NO molecules than in beta sites. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：109 / 114

页数：6

共 19 条

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