氢化钛上丙烷脱氢和偏析反应路径搜索

IF 1.4 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Chemistry Letters Pub Date : 2024-06-01 DOI:10.1093/chemle/upae083

Takumi Miyakage, Shunsaku Yasumura, Mengwen Huang, Takashi Toyao, Z. Maeno, Ken-ichi Shimizu

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引用次数: 0

摘要

利用自动反应路径搜索法研究了 C3H8 在 TiH2 表面脱氢和随后偏合成的反应机理。预测的路径表明，脱氢反应可能发生在 TiH2 表面的 H 空位处。初始脱氢反应形成的亚丙基物种是丁烷形成的关键中间体；而金属氢化物表面上的后续偏合成反应又需要这种化合物。

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Reaction path search for propane dehydrogenation and metathesis on titanium hydride

The reaction mechanisms of C3H8 dehydrogenation and subsequent metathesis on a TiH2 surface were investigated using an automated reaction path search method. The predicted pathway suggests that dehydrogenation could occur at the H vacancies present on the TiH2 surface. The propylidene species formed by the initial dehydrogenation reaction are crucial intermediates in butane formation; this compound is in turn required by the subsequent metathesis reaction on the surface of the metal hydrides.

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来源期刊

Chemistry Letters 化学-化学综合

CiteScore

3.00

自引率

6.20%

发文量

260

审稿时长

1.2 months

期刊介绍： Chemistry Letters covers the following topics: -Organic Chemistry- Physical Chemistry- Inorganic Chemistry- Analytical Chemistry- Materials Chemistry- Polymer Chemistry- Supramolecular Chemistry- Organometallic Chemistry- Coordination Chemistry- Biomolecular Chemistry- Natural Products and Medicinal Chemistry- Electrochemistry