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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Molybdenum oxides versus molybdenum sulfides: Geometric and electronic structures of Mo_3X y- (X = O, S and y = 6, 9) clusters
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Molybdenum oxides versus molybdenum sulfides: Geometric and electronic structures of Mo_3X y- (X = O, S and y = 6, 9) clusters

机译：氧化钼与硫化钼：Mo_3X y-（X = O，S和y = 6，9）簇的几何和电子结构

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摘要

We have conducted a comparative computational investigation of the molecular structure and water adsorption properties of molybdenum oxide and sulfide clusters using density functional theory methods. We have found that while Mo_3O6~- and Mo_3S6~- assume very similar ring-type isomers, Mo_3O9~- and Mo _3S9~- clusters are very different with Mo _3O9~- having a ring-type structure and Mo _3S9~- having a more open, linear-type geometry. The more rigid (Mo-S-Mo) bond angle is the primary geometric property responsible for producing such different lowest energy isomers. By computing molecular complexation energies, it is observed that water is found to adsorb more strongly to Mo_3O6~- than to Mo_3S6~-, due to a stronger oxide-water hydrogen bond, although dispersion effects reduce this difference when molybdenum centers contribute to the binding. Investigating the energetics of dissociative water addition to Mo_3X6~- clusters, we find that, while the oxide cluster shows kinetic site-selectivity (bridging position vs terminal position), the sulfide cluster exhibits thermodynamic site-selectivity.
机译：我们使用密度泛函理论方法对氧化钼和硫化钼簇的分子结构和吸水性能进行了比较计算研究。我们发现，虽然Mo_3O6〜-和Mo_3S6〜-假定为非常相似的环型异构体，但是Mo_3O9〜-和Mo _3S9〜-团簇非常不同，其中Mo _3O9〜-具有环型结构，Mo_3S9〜-具有环型结构更开放的线性几何。刚性更高的（Mo-S-Mo）键角是负责产生此类最低能量异构体的主要几何特性。通过计算分子络合能，可以发现，由于较强的氧化物-水氢键，水对Mo_3O6〜-的吸附比对Mo_3S6〜-的吸附更强，尽管当钼中心有助于键合时，分散作用减小了这种差异。 。研究了向Mo_3X6〜-团簇中解离的水的添加能，我们发现，尽管氧化物团簇具有动力学位点选择性（桥位与末端位置），但硫化物团簇却具有热力学位点选择性。

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