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首页> 外文期刊>Catalysis science & technology >On the configuration, molecular structure and vibrational properties of MoO_x sites on alumina, zirconia, titania and silica
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On the configuration, molecular structure and vibrational properties of MoO_x sites on alumina, zirconia, titania and silica

机译：在氧化铝，氧化锆，钛和二氧化硅上的MOO_X位点的分子结构和振动特性上

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摘要

The article addresses the critical molecular structural issue of differentiating between the mono-oxo (Mo=0) and di-oxo [Mo(=O)2] configurations as well as the most plausible structures for the oxo-molybdenum [(MoO_x)_n] sites (including aspects related to coordination number of Mo and extent of association/polymerization) deposited on typical catalyst supports such as γ-Al2O3, monoclinic ZrO2, TiO2-anatase and SiO2. The issue is of topical character and has been the subject of persistent post-2005 research endeavors comprising both theoretical (mainly DFT) work as well as careful experimental/ spectroscopic studies (Raman, IR, DR-UV/Vis) that in some cases have also been combined with isotopic labeling experiments. The pertinent vibrational properties are discussed in relation to site configuration (mono-oxo vs. di-oxo), structure and extent of association/polymerization of dispersed oxomolybdates. Vibrational isotope effects and mechanisms for ~(18)O/~(16)O exchange at the molecular level are given special attention.
机译：本文介绍了单氧（MO = 0）和di-oxo [mo（= o）2]构型的关键分子结构问题，以及oxo- molybdenum [（MOO_X）_N的最合理结构]位点（包括与MO的协调数和关联/聚合范围相关的方面），该位点沉积在典型的催化剂支持上，例如γ-Al2O3，单斜ZRO2，TIO2-ANATASE和SIO2。这个问题是局部性质的，一直是2005年后持续的研究努力，包括理论（主要是DFT）工作以及仔细的实验​​/光谱研究（Raman，ir，ir，dr-uv/ vis），在某些情况下具有还与同位素标记实验结合使用。讨论了相关的振动特性，与位点构型（Mono-oxo vs. Di-oxo），分散的氧友胞菌的结合/聚合的结构和范围有关。 〜（18）O/〜（16）o在分子水平上交换的振动同位素效应和机制被特别注意。

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