N2O decomposition catalysed by transition metal ions

被引：73

作者：

Yakovlev, AL

Zhidomirov, GM

van Santen, RA

机构：

[1] Eindhoven Univ Technol, NL-5600 MB Eindhoven, Netherlands

[2] Boreskov Inst Catalysis, Novosibirsk 630090, Russia

来源：

CATALYSIS LETTERS | 2001年 / 75卷 / 1-2期

关键词：

N2O decomposition; DFT calculations; iron; cobalt; rhodium; transition states;

D O I：

10.1023/A:1016692419859

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：

The direct N2O decomposition catalysed by 5-coordinated transition metal ions Fe, Co, and Rh was studied using the DFT method. The cluster model has the formula M(OH)(3) (H2O)(2). Energies of intermediates and transition states were computed. The results show that Co and Rh sites are more active than Fe, the former two being very similar.

引用

页码：45 / 48

页数：4

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Burke K., 1998, ELECT DENSITY FUNCTI

[3]

Kapteijn F, 1996, APPL CATAL B-ENVIRON, V9, P25

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