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 Bi203 surfaces. Our calculated thermody...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 Bi203 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.展开更多
基金supported by the National Basic Research Program of China(2011CB808604)the National Natural Science Foundation of China(21273103)
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 Bi203 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.
