Elucidation of Molybdenum Trioxide Sulfurization: Mechanistic Insights into Two-Dimensional Molybdenum Disulfide Growth
| العنوان: | Elucidation of Molybdenum Trioxide Sulfurization: Mechanistic Insights into Two-Dimensional Molybdenum Disulfide Growth |
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| المؤلفون: | Stephen F. Bartolucci, Joshua A Maurer, Thierry Tsafack |
| المصدر: | The Journal of Physical Chemistry A. 125:1809-1815 |
| بيانات النشر: | American Chemical Society (ACS), 2021. |
| سنة النشر: | 2021 |
| مصطلحات موضوعية: | inorganic chemicals, 010304 chemical physics, Ab initio, chemistry.chemical_element, 010402 general chemistry, 01 natural sciences, Sulfur, Transition state, 0104 chemical sciences, Molybdenum trioxide, chemistry.chemical_compound, chemistry, Computational chemistry, Molybdenum, 0103 physical sciences, Trisulfur, bacteria, Disulfur, Physical and Theoretical Chemistry, Molybdenum disulfide |
| الوصف: | Powder vaporization is a common method for the generation of large-area, single-crystal, two-dimensional molybdenum disulfide. While commonly employed as a growth method, the fundamental molecular mechanisms are not well understood. Recent ab initio analyses have shown that molybdenum oxysulfide rings play a key role in the sulfurization of molybdenum trioxide from elemental sulfur. In this study, we utilize molecular dynamics simulations with a reactive force field and ab initio calculations to elucidate the reaction pathway of sulfur with molybdenum trioxide. The molecular dynamics simulations demonstrated that for all sulfur allotropes the reaction pathway could be reduced to that of disulfur, trisulfur, or a combination of the two and that molybdenum trioxide can catalyze the decomposition of larger sulfur allotropes. Ab initio calculations were used to illuminate the intermediates and transition states in the reaction pathways for disulfur and trisulfur. Analysis of the temperature dependence of the transition state energies shows that the maximum reaction rates occur between 1000 and 1100 K, which corresponds with commonly reported experimental growth temperatures for molybdenum disulfide. |
| تدمد: | 1520-5215 1089-5639 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1242bf3a67b0ef02fb016dc20a07af3c https://doi.org/10.1021/acs.jpca.0c06964 |
| حقوق: | CLOSED |
| رقم الأكسشن: | edsair.doi.dedup.....1242bf3a67b0ef02fb016dc20a07af3c |
| قاعدة البيانات: | OpenAIRE |
Find this issue from the American Chemical Society | تدمد: | 15205215 10895639 |
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