کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
66953 | 48459 | 2009 | 7 صفحه PDF | دانلود رایگان |
The cyclopentene (c-C5H8) dehydrogenation to cyclopentadienyl anion (c-C5H5−) on Ni (1 1 1) is studied using density functional theory (DFT) calculations. The Ni (1 1 1) surface was modeled through a unit cell of 64-atoms, while the preferred site and adsorption geometry corresponding to reactants and products were taken from previous works. We analyzed two possible mechanisms of reaction: a simultaneous dehydrogenation reaction, removing three hydrogen atoms at the same time, and a sequential dehydrogenation reaction, removing one hydrogen at a time. The geometry for each intermediate was also optimized. Results show that the sequential mechanism is kinetically favored over the simultaneous one. A bonding mechanism dominated by electron donation from H 1s orbital of cyclic intermediaries and c-C5H5− into the metal orbitals is also found.
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Journal: Journal of Molecular Catalysis A: Chemical - Volume 314, Issues 1–2, December 2009, Pages 28–34