Local reactivity descriptors to predict the strength of Lewis acid sites in alkali cation-exchanged zeolites

被引：37
|
作者：
Deka, RC [1 ]
Roy, RK
Hirao, K
机构：
[1] Tezpur Univ, Dept Chem Sci, Napaam 784028, Tezpur, India
[2] Univ Tokyo, Grad Sch Engn, Dept Appl Chem, Bunkyo Ku, Tokyo 1138656, Japan
来源：
CHEMICAL PHYSICS LETTERS | 2004年 / 389卷 / 1-3期
基金：
日本学术振兴会;
关键词：
D O I：
10.1016/j.cplett.2004.03.094
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：
Lewis acidity of alkali cation-exchanged zeolite is studied using local reactivity descriptors based on hard-soft acid-base (HSAB) concept. The local softness for nucleophilic attack (s(x)(+)), local softness for electrophilic attack (s(x)(-)) and their ratio, which is called,relative electrophilicity' (s(x)(+)/s(x)(-)), are calculated for the exchanged cations and Lewis acidity of the cations is found to decrease in the order: Li+ > Na+ > K+ > Rb+ > Cs+. Calculated blue shift of CO vibrational frequency (Deltav) and interaction energy of CO molecule with alkali cation-exchanged zeolite clusters vary linearly with s(x)(+)/s(x)(-) values. (C) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码：186 / 190
页数：5
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