[2C06-2C10] Polymer, oligomer (2)

[2C06] Effect of donors on supported Ziegler-Natta catalyst: internal donor-induced support reconstruction and its effects on TiCl₄ distribution

○João Marcos da Silveira¹, Hiroki Chikuma¹, Gentoku Takasao², Toshiaki Taniike¹ (1. Japan Advanced Institute of Science and Technology, 2. Division of Physical Science and Engineering, King Abdullah University of Science and Technology)

Keywords:Ziegler-Natta catalyst, Machine learning, DFT

Internal donors (IDs) are an essential part of the heterogeneous Ziegler-Natta catalyst - the most important catalyst for propylene polymerization -, drastically improving stereospecificity and activity. Nevertheless, a deep understanding of donor-induced changes to the system is still lacking. In this study, structure determination of nanoplates composed of 19MgCl₂/4TiCl₄/5IDs was performed (IDs being diether or a phthalate) by utilizing DFT and a genetic algorithm. The most stable structures' shape was analyzed, as well as the distribution of Mg²⁺ coordination number and TiCl₄ population according to the presence and type of stereo-controlling ligands, aiming to find how the support is shaped by IDs and how this shape affects Ti species distribution.