Citation: Yu-Long Jin, Lin Liu, Yu-Jie Wang, Zhen Liu, Bo-Ping Liu. Mechanistic Study on the Dominant Promotion Effect of Al-/Ti-/Zr-modifications over the VO_x/SiO₂ UHMWPE Catalysts[J]. Chinese Journal of Polymer Science, ;2019, 37(10): 995-1004. doi: 10.1007/s10118-019-2295-z shu

Mechanistic Study on the Dominant Promotion Effect of Al-/Ti-/Zr-modifications over the VO_x/SiO₂ UHMWPE Catalysts

Yu-Long Jin ¹ ,
Lin Liu ² ,
Yu-Jie Wang ¹ ,
Zhen Liu ² ,
Bo-Ping Liu ^1,,

a.
College of Materials and Energy, South China Agricultural University, Guangzhou 510642, China
b.
School of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China

Corresponding author: Bo-Ping Liu, boping@scau.edu.cn
Received Date: 30 March 2019
Revised Date: 13 May 2019
Accepted Date: 16 May 2019
Available Online: 2 July 2019

Recently, we reported the first VO_x/SiO₂ ethylene polymerization catalyst for making Cl-free UHMWPE, and found the dominant promotion effects of Al-/Ti-/Zr-modifications over this catalyst system (Macromol. Chem. Phys. 2017, 218, 1600443). In this work, density functional theory is applied to investigate the underlying mechanism of this remarkable promotion effect of Al-/Ti-/Zr-modifications on a molecular and atomic level. The cluster model with V(III) is found to be the most possible active site due to its lowest overall energy barrier for monomer insertion, though the process of C₂H₄ coordination and the subsequent formation of transition state are most energy favored for V(II) species. By modifying one of or both V―O―Si in the active model with V―O―M (M ＝ Al, Ti, or Zr), the energy barrier for the binding of the upcoming C₂H₄ gets lower (particularly for Al- and Zr-modified catalysts), and the transition state also becomes more stable. Generally, the insertion process of C₂H₄ gets easier after support Al-/Ti-/Zr-modifications. This dominant promotion effect is partially ascribed to the more enriched positive charge distribution on or nearby the V center, and the narrower energy gap between the LUMO of model catalysts and the HOMO of C₂H₄ for these modified catalysts also contributes much. In addition, the decreased steric hindrance around the V center should be taken into account for the modified models as well. Furthermore, the Brønsted acidity of the catalysts is investigated by introducing a pendent hydroxyl group to the model catalysts, which has a close contact with the V center. Similar promotion effect of support modification by Al, Ti, and Zr could still be observed.
- Density functional theory,
- Vanadium-oxides,
- Ethylene polymerization,
- Support modification,
- Mechanism
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Mechanistic Study on the Dominant Promotion Effect of Al-/Ti-/Zr-modifications over the VOx/SiO2 UHMWPE Catalysts

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Mechanistic Study on the Dominant Promotion Effect of Al-/Ti-/Zr-modifications over the VO_x/SiO₂ UHMWPE Catalysts