Theoretical study of propene oxidation on Bi2O3 surfaces

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• 作者：Yan-Hua Lei (1)
  Zhao-Xu Chen (1)
  
  1. Key Laboratory of Mesoscopic Chemistry ; Ministry of Education ; Institute of Theoretical and Computational Chemistry ; School of Chemistry and Chemical Engineering ; Nanjing University ; Nanjing ; 210093 ; China
  
• 关键词：hydrogen abstraction ; oxidation ; propene ; Bi2O3 surfaces ; reaction mechanism ; density functional theory
• 刊名：SCIENCE CHINA Chemistry
• 出版年：2015
• 出版时间：April 2015
• 年：2015
• 卷：58
• 期：4
• 页码：593-600
• 全文大小：1,440 KB
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• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Chinese Library of Science
  Chemistry
  
• 出版者：Science China Press, co-published with Springer
• ISSN：1869-1870

文摘

The role of bismuth in the selective oxidation of propene has long been debated. We performed density functional calculations to study the dehydrogenation reaction of propene on Bi2O3 surfaces. Our calculated thermodynamic data reveal that the first dehydrogenation of propene on the most stable (010) surface and the (100) surface are difficult. Our calculations indicate that the barrier of the first hydrogen abstraction on the high Miller index surface (211) is much lower than those on the (100) and (010) surfaces, and is close to the experimental one. Further dehydrogenation is shown to be difficult and production of 1,5-hexadiene through dimerization of allyl is likely, in agreement with the experimental observations.