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

Gentoku Takasao; Toru Wada; Ashutosh Thakur; Patchanee Chammingkwan; Minoru Terano; Toshiaki Taniike

doi:10.1016/j.dib.2020.106654

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

Data Brief. 2020 Dec 15:34:106654. doi: 10.1016/j.dib.2020.106654. eCollection 2021 Feb.

Authors

Gentoku Takasao¹, Toru Wada^{1

2}, Ashutosh Thakur¹, Patchanee Chammingkwan^{1

2}, Minoru Terano^{1

2}, Toshiaki Taniike^{1

2}

Affiliations

¹ Graduate School of Advanced Science and Technology, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292, Japan.
² DPI, P.O. Box 902, 5600 AX, Eindhoven, the Netherlands.

Abstract

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.

Keywords: Density functional theory; Genetic algorithm; MgCl2; Structure determination; TiCl4; Ziegler-Natta catalyst.