Au/TiO2催化剂制备TiOOH的理论研究——环氧丙烷生产的载体依赖性

IF 1.4 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Chemistry Letters Pub Date : 2023-10-07 DOI:10.1246/cl.230367

Yasutaka Hamada, Yuki Mishima, Tomohisa Yonemori, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura

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引用次数: 0

摘要

Au负载锐钛矿TiO2使丙烯在O2和H2条件下选择性合成环氧丙烷成为可能。然而，在金负载的金红石型TiO2上不发生这种反应。使用DFT计算检查了催化活性差异的起源。DFT计算表明，TiOOH活性物质的稳定性与产物选择性直接相关。金负载型锐钛矿TiO2可以在O2和H2条件下选择性地从丙烯合成环氧丙烷，而金负载型金红石TiO2则不能进行此反应。这种催化活性的差异用DFT计算进行了检验。计算结果表明，TiOOH的稳定性与产物选择性直接相关。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Theoretical Study on TiOOH Production over Au/TiO₂ Catalyst — Support Dependency of Propylene Oxide Production—

Au supported anatase TiO2 enables the selective synthesis of propylene oxide from propylene using O2 and H2. However, this reaction does not proceed on Au supported rutile TiO2. The origin of this difference in the catalytic activity was examined using DFT calculations. DFT calculations revealed that the stability of the TiOOH active species was directly related to the product selectivity. Au supported anatase TiO2 enables the selective synthesis of propylene oxide from propylene using O2 and H2, while this reaction does not proceed on Au supported rutile TiO2. This difference of the catalytic activity was examined using DFT calculation. From the calculation results, it was found that the stability of TiOOH is directly related to the product selectivity.

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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