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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Molybdenum Oxide Cluster Anion Reactions with C2H4 and H2O: Cooperativity and Chemifragmentation
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Molybdenum Oxide Cluster Anion Reactions with C2H4 and H2O: Cooperativity and Chemifragmentation

机译：氧化钼簇阴离子反应与C2H4和H2O：合作和化学作品

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摘要

To probe the mechanism of sacrificial reagents in catalytic processes, product distributions from MoxOy- clusters reacting individually with C2H4 and H2O are compared with those from reactions with a C2H4 + H2O mixture, with the thermodynamics explored computationally. These molecules were chosen to model production of H-2 from H2O via H2O + C2H(4) - H-2 + CH3CHO, mediated by MoxOy- clusters. H2O is known to sequentially oxidize MoxOy- suboxide clusters while producing H-2, resulting in less reactive clusters. MoxOy- (y similar to x) clusters undergo chemi-fragmentation reactions with C2H4, with MoxOyC2Hz- complexes forming as the cluster oxidation state increases. Unique species observed in reactions with the C2H4 + H2O mixture, Mo2O5C2H2- and MoO3C2H4-, suggest that the internal energy gained in new Mo-O bond formation from oxidation by H2O opens additional reaction channels. C2H3O- is observed uniquely in reactions with the C2H4 + H2O mixture, giving indirect evidence of CH3CHO formation via the cluster mediated H2O + C2H4 - H-2 + CH3CHO reaction; C2H3O- can form via dissociative electron attachment to CH3CHO. Calculations support mechanisms that invoke participation of two ethylene molecules on thermodynamically favorable pathways leading to experimentally observed products.
机译：为了探测求催化过程中的牺牲试剂的机理，将来自用C 2 H 4和H 2 O单独反应的Moxoy-簇的产物分布与与C 2 H 4 + H 2 O混合物的反应相比，热力学探索的热力学探讨。选择这些分子以通过H 2 O + C 2 H（4） - ＆GT的H 2 O模拟H-2的生产。 H-2 + CH3芯，由Moxoy-簇介导。已知H 2O在生产H-2的同时依次氧化莫昔代 - 二氧化物簇，导致反应性簇较少。 Moxoy-（与X类似于X）簇与C2H4经历化学碎片反应，随着簇氧化态的增加，形成MoxoyC 2 HZ-复合物。用C 2 H 4 + H 2 O混合物，MO2O5C2H2-和MOO3C2H4-在反应中观察到的独特物种，表明在H 2 O的氧化中，新的MO-O键形成中获得的内部能量接收额外的反应通道。在与C 2 H 4 + H 2 O混合物中唯一的反应中观察C 2 H 3 O-，通过蛋白介导的H2O + C 2 H 4 - ＆GT间接观察CH3芯片形成的间接证据。 H-2 + CH3CHO反应; C2H3O-可以通过与CH3芯的解离电子附件形成。计算支持机制，其调用两个乙烯分子参与在导致实验观察产品的热力学有利途径上的参与。

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