CO Disproportionation on a Nanosized Iron Cluster

被引：14

作者：

Lanzani, Giorgio ^{[1
]}

Nasibulin, Albert G. ^{[2
,3
]}

Laasonen, Kari ^{[1
]}

Kauppinen, Esko I. ^{[2
,3
]}

机构：

[1] Univ Oulu, Dept Chem, FIN-90014 Oulu, Finland

[2] Aalto Univ, Dept Appl Phys, FIN-02150 Espoo, Finland

[3] Aalto Univ, Ctr New Mat, FIN-02150 Espoo, Finland

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2009年 / 113卷 / 30期

关键词：

CARBON NANOTUBE SYNTHESIS; AUGMENTED-WAVE METHOD; ULTRASOFT PSEUDOPOTENTIALS; DISSOCIATION; MONOXIDE; SURFACES;

D O I：

10.1021/jp904200e

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：

First-principles electronic structure calculations, fully incorporating the effects of spin polarization and noncollinear magnetic moments, have been used to investigate CO disproportionation on an isolated Fe cluster. After CO dissociation, which occurs on a vertex between the facets, O atoms remain oil the surface while C atoms move into the cluster as the initial step toward carbide formation. The lowest CO dissociation barrier found (0.77 eV) is lower than that oil most of the studied Fe surfaces. Several possible paths for CO2 formation were identified. The lowest reaction barrier was 1.08 eV.

引用

页码：12939 / 12942

页数：4

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