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.
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机译:利用扫描穿隧显微镜探讨在硒化铟上未氧化表面和氧化表面之介面接合处的电子特性 =Scanning Tunneling Microscope study of InSe Surface Electronic Properties at the Fresh/Oxided Interface Junction
机译:High-resolution structural studies of ultra-thin magnetic, transition metal overlayers and two-dimensional transition metal oxides using synchrotron radiation