{"title":"Theoretical Study on TiOOH Production over Au/TiO<sub>2</sub> Catalyst — Support Dependency of Propylene Oxide Production—","authors":"Yasutaka Hamada, Yuki Mishima, Tomohisa Yonemori, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura","doi":"10.1246/cl.230367","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":9862,"journal":{"name":"Chemistry Letters","volume":"20 1","pages":"0"},"PeriodicalIF":1.4000,"publicationDate":"2023-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemistry Letters","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1246/cl.230367","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
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.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
