Dataset of energetically accessible structures of MgCl2/TiCl4 clusters for Ziegler-Natta catalysts

Data in Brief

Ashutosh Thakur¹  Toshiaki Taniike¹  Gentoku Takasao²  Patchanee Chammingkwan²  Toru Wada²  Minoru Terano² 

[1] DPI, P.O. Box 902, 5600 AX, Eindhoven, the Netherlands;Graduate School of Advanced Science and Technology, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292, Japan;

关键词: Ziegler-Natta catalyst;    Genetic algorithm;    Structure determination;    Density functional theory;    MgCl2;    TiCl4;   

DOI  :  

来源: DOAJ

【 摘 要 】

This data article provides a dataset of the energetically accessible structures including the most stable structures of xMgCl2/yTiCl4 nanoplates (x = 6–19, y = 0–4). TiCl4-capped MgCl2 nanoplates are regarded as the building block of the Ziegler–Natta catalyst. The most stable structures were determined for MgCl2/TiCl4 nanoplates of different sizes and chemical compositions using a combination of the genetic algorithm and the DFT geometry optimization. The evolution in the genetic algorithm produced a number of meta-stable structures. A set of isomeric structures having similar energy to the most stable structure (termed energetically accessible structures) are provided as realistic models of MgCl2/TiCl4 nanoplates. These structures are useful for further investigation on the structural distribution of Ti species on MgCl2 regarding the Ziegler-Natta catalyst.

【 授权许可】

Unknown