Insight into the structure and energy of Mo27SxOy clusters

Xingchen Liu; Dongbo Cao; Tao Yang; Hao Li; Hui Ge; Manuel Ramos; Qing Peng; Albert K. Dearden; Zhi Cao; Yong Yang; Yong-Wang Li; Xiao-Dong Wen

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Insight into the structure and energy of Mo₂₇S_xO_y clusters

机译：深入了解Mo _{27 S _{x O _{y 团簇的结构和能量}}}

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Oxygen incorporated molybdenum sulfide (MoS₂) nanoparticles are highly promising materials in hydrodesulfurization catalysis, mechanical, electric, and optical applications. We report a systematic theoretical study of the successive oxidation reactions of the Mo₂₇S_xO_y nanoparticles and the reaction network, along with the electronic structure changes caused by the oxygen substitution. The replacement of surface sulfur by oxygen atoms is thermodynamically favorable. Our results indicate that the oxidation on the S edge with 100% and 50% coverage is more favored than on the Mo edge. Meanwhile, it is found that the oxidation on the S edge with 100% coverage has similar replacement ability by oxygen as on the S edge with 50% coverage. Thus, sulfur coverage does not play an important role in the oxidation on the S edge. Further comparison shows that the oxidation on corner sites is more favorable than on edge sites. In addition, the replacement of the bulky sulfur on the Mo edge is equally as favored as those of sulfur on the S edge. This work provides important information on the thermodynamics of the Mo₂₇S_xO_y nanoparticles, and gives new insights into the mechanism of the oxidation of MoS₂ and the sulfidation of MoO₃. 展开▼

机译：掺氧硫化钼（MoS _{2 ）纳米颗粒是加氢脱硫催化，机械，电和光学应用中极有希望的材料。我们报告了Mo _{27 S _{x 连续氧化反应的系统理论研究。 small> O _{y 纳米颗粒和反应网络，以及由氧取代引起的电子结构变化。用氧原子代替表面硫在热力学上是有利的。我们的结果表明，覆盖率分别为100％和50％的S边缘的氧化比Mo边缘的氧化更受青睐。同时，发现覆盖率为100％的S边缘上的氧化具有与覆盖率为50％的S边缘上相似的氧置换能力。因此，硫的覆盖率在S边缘的氧化中并不起重要作用。进一步的比较表明，拐角部位的氧化比边缘部位的氧化更有利。此外，Mo边缘的大块硫的替代与S边缘的硫的替代同样受到青睐。这项工作提供了有关Mo _{27 S _{x O的热力学的重要信息。 _{y 纳米颗粒，并为MoS _{2 和MoO _{3 的硫化。}}}}}}}}} 展开▼

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《RSC Advances》 |2017年第16期|共8页

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Xingchen Liu; Dongbo Cao; Tao Yang; Hao Li; Hui Ge; Manuel Ramos; Qing Peng; Albert K. Dearden; Zhi Cao; Yong Yang; Yong-Wang Li; Xiao-Dong Wen;
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中图分类化学;

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机译：洞察Mo27sxoy集群的结构和能量

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Insight into the structure and energy of Mo27SxOy clusters

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Insight into the structure and energy of Mo₂₇S_xO_y clusters