Structures of TiCU-Capped MgCl2 Nanoplates Determined by Machine Learning-Aided DFT Calculations

摘要

TiCLi-capped MgCh nanoplates are the basic component of primary particles of the heterogeneous Ziegler-Natta catalyst, which is the main catalyst for industrial polyolefm production. In spite of the expected importance on the distribution of produced polymers, details of the structure of primary particles have not yet been revealed. We previously established a method of non-empirical structure determination of TiCU/MgCb nanoplates based on the combination of genetic algorithm and density functional theory (DFT) calculations [1]. Here, we report the thermodynamically stable structures ofxMgCU/yTiCU with different sizes and chemical compositions in order to make a systematic investigation on the structure of primary particles.