Theoretical study on the reaction complexing olefins with nickel dithiolene
文献类型：会议论文
| 作者 | Han, Qing-Zhen; Zhang, He-Zhen; Zhao, Yue-Hong; Wen, Hao |
| 出版日期 | 1905-07-03 |
| 关键词 | Activation energy - Equilibrium constants - Fossil fuels - Separation - Density functional theory - Nickel - Atoms - Carbon - Reaction rates |
| 卷号 | 25 |
| DOI | 10.3303/CET1125029 |
| 页码 | 171-176 |
| 英文摘要 | Economic and powerful olefins separation is the most important technology for the energy optimisation and reduction of fossil fuel in petrochemical industry. On account of that the specific structures of olefins will make some influences on the separation, in this work, by means of density functional theory, we perform a theoretical estimation of the olefin-structure-induced effects on the reaction of nickel dithiolene with olefins. It is shown that the reaction complexing olefins with Ni dithioloene is a two-step process with the first step being the rate-determining one. As the number of carbon atoms in the olefins increases, the activation energy of any step will increase, while the reaction rate and the equilibrium constant will decrease. Furthermore, it demonstrates that the increase of the carbon atom number in olefins will suppress the reaction, and decrease the production rate, which provides a way of separating the olefins with different numbers of carbon atoms. Then we consider the influences on the reaction induced by the trans-or cis-structure in olefins. It is verified that the reaction between nickel dithiolene and trans-structure olefin will be much easier and faster to occur, but the product has a smaller stability than that of cis-structure olefin. This work should be of some significance for estimating the reaction rate and product rate in olefin separation. Copyright 漏 2011, AIDIC Servizi S.r.l. |
| 资助机构 | Italian Association of Chemical Engineering - AIDIC |
| 学科主题 | Olefins |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/59431]  |
| 作者单位 | State Key Laboratory of Multiphase Complex System, Institute of Process Engineering, Chinese Academy of Sciences, P.O. Box 353, 100190 Beijing, China |
| 推荐引用方式 GB/T 7714 | Han, Qing-Zhen,Zhang, He-Zhen,Zhao, Yue-Hong,et al. Theoretical study on the reaction complexing olefins with nickel dithiolene[C]. 见:. |
入库方式： OAI收割
来源：过程工程研究所
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