ADSORPTION OF TiCl<sub>4</sub> AND ELECTRON DONOR ON DEFECTIVE MgCl<sub>2</sub> SURFACES AND PROPYLENE POLYMERIZATION OVER ZIEGLER-NATTA CATALYST: A DFT STUDY

Rui-hua Cheng; Jun Luo; Zhen Liu; Jing-wen Sun; Wei-huan Huang; Ming-ge Zhang; Jian-jun Yi; Bo-ping Liu

doi:10.1007/s10118-013-1252-5

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ADSORPTION OF TiCl₄ AND ELECTRON DONOR ON DEFECTIVE MgCl₂ SURFACES AND PROPYLENE POLYMERIZATION OVER ZIEGLER-NATTA CATALYST: A DFT STUDY

Special Issue: Coordination Polymerization of Olefins | Updated：2023-01-03

- ADSORPTION OF TiCl₄ AND ELECTRON DONOR ON DEFECTIVE MgCl₂ SURFACES AND PROPYLENE POLYMERIZATION OVER ZIEGLER-NATTA CATALYST: A DFT STUDY
- Chinese Journal of Polymer Science Vol. 31, Issue 4, Pages: 591-600(2013)
- Affiliations：
  
  a.State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China
  b.Petrochemical Research Institute, China National Petroleum Corporation, Beijing 100195, China
- Author bio：
  
  **Bo-ping Liu (刘柏平), E-mail: boping@ecust.edu.cn
- Funds：
- DOI：10.1007/s10118-013-1252-5
  CLC：
- Received：01 November 2012，
  
  Revised：2012-12-30，
  
  Accepted：04 January 2013，
  
  Published：2013-04
- Accepted：
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Rui-hua Cheng, Jun Luo, Zhen Liu, et al. ADSORPTION OF TiCl₄ AND ELECTRON DONOR ON DEFECTIVE MgCl₂ SURFACES AND PROPYLENE POLYMERIZATION OVER ZIEGLER-NATTA CATALYST: A DFT STUDY[J]. Chinese Journal of Polymer Science, 2013, 31(4): 591-600. DOI: 10.1007/s10118-013-1252-5.
DOI：

Rui-hua Cheng, Jun Luo, Zhen Liu, et al. ADSORPTION OF TiCl₄ AND ELECTRON DONOR ON DEFECTIVE MgCl₂ SURFACES AND PROPYLENE POLYMERIZATION OVER ZIEGLER-NATTA CATALYST: A DFT STUDY[J]. Chinese Journal of Polymer Science, 2013, 31(4): 591-600. DOI: 10.1007/s10118-013-1252-5. DOI：

摘要

Abstract

The formations of defective MgCl

surfaces

and subsequent adsorption of Ti species and electron donor

as well as propylene polymerization over the Ziegler-Natta catalyst have been investigated using density functional theory (DFT) method. Twelve possible support models of regular and defective MgCl

(110) and (100) surfaces were built. The individual adsorptions of titanium chlorides as mononuclear or dinuclear

and ethyl benzoate (EB) as electron donor

on these models were evaluated. The analysis of energies presented the cases of EB adsorption were generally more stable than titanium chlorides on both surfaces. Thus

EB as internal electron donor mainly prevented TiCl

from coordinating on the MgCl

surfaces where mostly non-stereospecific active sites could be formed. Exceptionally

the site model with terminal Cl-vacancy on the MgCl

support

presented stronger adsorption of TiCl

than that of EB on (110) surface. Since the TiCl

and ethyl benzoate (EB) would compete to adsorb on the support surface

it seems reasonable to assume that TiCl

might predominately occupy this site

which can act as the most plausible active site for propylene polymerization. The first insertion of propylene monomer into the

active site model showed that it exhibited good regioselectivity but poor stereospecificity in the absence of electron donor.

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ADSORPTION OF TiCl4 AND ELECTRON DONOR ON DEFECTIVE MgCl2 SURFACES AND PROPYLENE POLYMERIZATION OVER ZIEGLER-NATTA CATALYST: A DFT STUDY

DOI：10.1007/s10118-013-1252-5

摘要

Abstract

关键词

Keywords

references

ADSORPTION OF TiCl₄ AND ELECTRON DONOR ON DEFECTIVE MgCl₂ SURFACES AND PROPYLENE POLYMERIZATION OVER ZIEGLER-NATTA CATALYST: A DFT STUDY