氢化钛上丙烷脱氢和偏析反应路径搜索

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research 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

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.

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