The Role of Molybdenum Oxysulfide Rings in the Formation of Two-Dimensional Molybdenum Disulfide by Powder Vaporization,The Journal of Physical Chemistry A

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The Role of Molybdenum Oxysulfide Rings in the Formation of Two-Dimensional Molybdenum Disulfide by Powder Vaporization
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-08-09 00:00:00 , DOI: 10.1021/acs.jpca.8b04891
Thierry Tsafack ₁ , Stephen F. Bartolucci ₁ , Joshua A. Maurer ₁

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Sulfurization of molybdenum trioxide by elemental sulfur through powder vaporization is a common method used for growth of molybdenum disulfide. Optimization of complexes between sulfur allotropes and molybdenum species using Density Functional Theory has revealed the molecular mechanism of sulfurization. Complete sulfurization of molybdenum trioxide to molybdenum disulfide requires at least three sets of nucleophilic addition–elimination reactions that generate the experimentally observed molybdenum oxysulfide intermediates along the reaction pathway. Each nucleophilic addition reaction of a sulfur allotrope to a molybdenum species gives rise to a molybdenum oxysulfide ring, which can dissociate into a more sulfurized molybdenum intermediate. At the typical growth temperatures used in powder vaporization, the equilibrium constants for these reactions are essentially unity. Thus, sulfurization is driven by excess sulfur and gas flow through the growth furnace.

中文翻译：

氧硫化钼环在粉末汽化形成二维二硫化钼中的作用

通过粉末汽化用元素硫将三氧化钼硫化是用于生长二硫化钼的常用方法。利用密度泛函理论优化硫同素异形体和钼物种之间的配合物，揭示了硫化的分子机理。三氧化钼要完全硫化成二硫化钼，至少需要三组亲核加成-消除反应，沿着反应路径生成实验观察到的三氧化二钼中间体。硫同素异形体与钼物种的每次亲核加成反应都会生成一个硫氧化钼环，该环可以离解为更硫化的钼中间体。在用于粉末汽化的典型生长温度下，这些反应的平衡常数基本上是1。因此，通过流过生长炉的过量硫和气体来驱动硫化。

更新日期：2018-08-09

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