Infrared spectroscopic characterization of the oxidative dehydrogenation of propane by V4O10+

被引：27

作者：

Wende, Torsten ^{[1
]}

Doebler, Jens ^{[2
]}

Jiang, Ling ^{[1
]}

Claes, Pieterjan ^{[3
,4
]}

Janssens, Ewald ^{[3
,4
]}

Lievens, Peter ^{[3
,4
]}

Meijer, Gerard ^{[1
]}

Asmis, Knut R. ^{[1
]}

Sauer, Joachim ^{[2
]}

机构：

[1] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

[2] Humboldt Univ, Inst Chem, D-10099 Berlin, Germany

[3] Katholieke Univ Leuven, Inst Nanoscale Phys & Chem INPAC, B-3001 Heverlee, Belgium

[4] Katholieke Univ Leuven, Lab Solid State Phys & Magnetism, B-3001 Heverlee, Belgium

来源：

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY | 2010年 / 297卷 / 1-3期

关键词：

Vanadium oxide; Cluster structure; Cluster reactivity; Infrared photodissociation; Density function theory; Oxidative dehydrogenation; PHOTON DISSOCIATION SPECTROSCOPY; DENSITY-FUNCTIONAL THEORY; GAS-PHASE OXIDATION; VANADIUM-OXIDE; VIBRATIONAL SPECTROSCOPY; ELECTRONIC-STRUCTURE; HARTREE-FOCK; CLUSTERS; COMPLEXES; IONS;

D O I：

10.1016/j.ijms.2010.06.033

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The gas phase reaction of V4O10+ with propane is studied by infrared photodissociation spectroscopy combined with density functional calculations. Mass-selected V4O10+ clusters react with propane under thermalized, multiple collision conditions in a buffer gas filled ion trap at 100 K. Two main reaction paths are identified: (i) oxidative dehydrogenation forming V4O8(OH)(2)(+) + propene and (ii) direct dissociation leading to formation of C3H7++V4O9OH. Formation of propene is effectively barrierless in the case that the initial H-atom is abstracted from a secondary C-atom. The present results highlight the additional structural information that can be gained from vibrational spectroscopy in comparison to a purely mass spectrometric characterization. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：102 / 106

页数：5

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