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Citation: LI Hui-ying, PU Min, CHEN Biao-hua. DFT Study on Double-bond Isomerization of trans-2-butene Catalyzed by Zeolites[J]. Acta Physico-Chimica Sinica, ;2005, 21(08): 898-902. doi: 10.3866/PKU.WHXB20050815 shu

DFT Study on Double-bond Isomerization of trans-2-butene Catalyzed by Zeolites

1.
Key Laboratory for Science and Technology of Controllable Chemical Reaction of Ministry of Education, Beijing University of Chemical Technology, Beijing 100029

Received Date: 30 December 2004
Available Online: 15 August 2005

Using density functional theory(DFT), the double-bond isomerization of 1-butene to trans-2-butene over zeolites is investigated with a 3T cluster model simulating zeolite. At the B3LYP/6-31G(d, p) level, the complete geometry optimization and the activation energy calculation are performed with a EZP correction. It is found that the process include three steps, physical adsorption→chemical reaction→physical desorption. Firstly, the OH group of the acidic site of zeolite adsorbs the double-bond of 1-butene and forms a π-complex. Secondly, the double-bond isomerization reaction shows a concerted mechanism and yields the adsorbed trans-2-butene. Lastly, trans-2-butene is produced by desorption and the zeolite active site is restored. The calculated apparent activation energy is 57.1 kJ•mol^-1, which is in agreement with the experimental data.
- Zeolite;Butene;Double-bond isomerization;Density functional theory; Transition state
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