Quantum chemical study of nitrous oxide adsorption and decomposition on Lewis acid sites

被引：10

作者：

Yakovlev, AL ^{[1
]}

Zhidomirov, GM ^{[1
]}

机构：

[1] SB RAS, Boreskov Inst Catalysis, Novosibirsk 630090, Russia

来源：

CATALYSIS LETTERS | 1999年 / 63卷 / 1-2期

关键词：

nitrous oxide decomposition; zeolites; Lewis sites; density functional calculations; triplet oxygen stabilization;

D O I：

10.1023/A:1019092232161

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 calculations demonstrate that ordinary Lewis sites containing three- and five-coordinated Al are unlikely to decompose N2O, since the formation of a weak Al-O bond does not compensate the N-O bond rupture. The ground state of the calculated cluster-oxygen adsorption complexes is triplet. The considered hypothetical site Al(OH)(4)AlO can be reactive towards the N2O decomposition with the heat -17.8 kcal/mol and activation barrier 19.7 kcal/mol.

引用

页码：91 / 95

页数：5

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