Adsorption of NO in Li-exchanged zeolite A. A density functional theory study

被引：8

作者：

Danilczuk, Marek ^{[1
]}

Lund, Anders ^{[2
]}

机构：

[1] Inst Nucl Chem & Technol, PL-03195 Warsaw, Poland

[2] Linkoping Univ, IFM, Dept Phys Chem & Biol, S-58183 Linkoping, Sweden

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 490卷 / 4-6期

关键词：

NITRIC-OXIDE; CRYSTAL-STRUCTURE; EPR; ZSM-5; SODIUM; DFT; APPROXIMATION; FERRIERITE; MORDENITE; COMPLEXES;

D O I：

10.1016/j.cplett.2010.03.055

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：

Density functional theory (DFT) calculations were applied for the modeling of the adsorption sites of nitric oxide in Li+ exchanged zeolite A previously studied experimentally. Two model clusters, a 6T six-membered ring, and a 3T fragment of an octagonal structure were examined. The obtained results showed that the geometry of the formed [Li-NO](+) complex depended on the coordination of the exchangeable cation with the oxygen atoms of the zeolite framework. Calculated anisotropy of the g-factor and the magnetic parameters of N-14 and Li-7 are in the range of experimental values observed for those types of complexes. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：205 / 209

页数：5

共 33 条

[1]

[Anonymous], ORCA AB INITIO DFT S

[2]

Barone V., 1996, Recent Advances in Density Functional Methods, Part I

[3] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].