Dataset of energetically accessible structures of MgCl2/TiCl4 clusters for Ziegler-Natta catalysts
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 determ...
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| Published in: | Data in brief Vol. 34; p. 106654 |
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| Language: | English |
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01-02-2021
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| 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. |
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| AbstractList | 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. This data article provides a dataset of the energetically accessible structures including the most stable structures of x MgCl 2 / y TiCl 4 nanoplates ( x = 6–19, y = 0–4). TiCl 4 -capped MgCl 2 nanoplates are regarded as the building block of the Ziegler–Natta catalyst. The most stable structures were determined for MgCl 2 /TiCl 4 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 MgCl 2 /TiCl 4 nanoplates. These structures are useful for further investigation on the structural distribution of Ti species on MgCl 2 regarding the Ziegler-Natta catalyst. |
| ArticleNumber | 106654 |
| Author | Taniike, Toshiaki Thakur, Ashutosh Terano, Minoru Wada, Toru Takasao, Gentoku Chammingkwan, Patchanee |
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| Cites_doi | 10.1016/j.jcat.2020.03.002 10.1002/polb.1988.090261202 10.1080/00268979300103121 10.1063/1.458452 10.1021/acscatal.8b05080 10.1016/S0014-3057(99)00250-5 10.1016/j.jcat.2006.02.009 10.1103/PhysRevLett.77.3865 10.1063/1.452288 |
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| Keywords | Density functional theory MgCl2 Structure determination Ziegler-Natta catalyst Genetic algorithm TiCl4 |
| Language | English |
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| SubjectTerms | Data Density functional theory Genetic algorithm MgCl2 Structure determination TiCl4 Ziegler-Natta catalyst |
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| Title | Dataset of energetically accessible structures of MgCl2/TiCl4 clusters for Ziegler-Natta catalysts |
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