Theoretical study of propene oxidation on Bi_2O_3 surfaces

• 作 者: Yan-Hua Lei Zhao-Xu Chen
• 机 构: Key Laboratory of Mesoscopic Chemistry, Ministry of Education,Institute of Theoretical and Computati
• 出 处: Science China Chemistry
• 发表日期: 2015年04期
• 关键词: allyl bismuth likely thermodynamic favorable dissociation Figure adsorbed termin

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.

We role density in 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.