Electronic structures of AlMoOy- (y=1-4) determined by photoelectron spectroscopy and density functional theory calculations

被引：9

作者：

Waller, Sarah E. ^{[1
]}

Mann, Jennifer E. ^{[1
]}

Hossain, Ekram ^{[1
]}

Troyer, Mary ^{[1
]}

Jarrold, Caroline C. ^{[1
]}

机构：

[1] Indiana Univ, Dept Chem, Bloomington, IN 47405 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2012年 / 137卷 / 02期

基金：

美国国家科学基金会;

关键词：

REUSABLE HETEROGENEOUS CATALYST; ANION; MOLYBDENUM; EFFICIENT; METHANE; OXIDE; CLUSTERS; STATE;

D O I：

10.1063/1.4731345

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：

Vibrationally-resolved photoelectron spectra of AlMoOy- (y = 1-4) are presented and analyzed in conjunction with density functional theory computational results. The structures determined for the AlMoOy anion and neutral clusters suggest ionic bonding between Al+ and a MoOy- or MoOy-2 moiety, and point to the relative stability of Mo=O versus Al=O bonds. The highest occupied and partially occupied orbitals in the anions and neutrals can be described as Mo atomiclike orbitals, so while the Mo is in a higher oxidation state than Al, the most energetically accessible electrons are localized on the molybdenum center. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4731345]

引用

页数：10

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