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在47/49年Ti固态核磁共振光谱中的齐格勒-纳塔预催化剂中定义良好的Ti表面位置

Alexander V Yakimov¹, Christoph J Kaul¹, Yuya Kakiuchi¹

¹Department of Chemistry and Applied Biosciences, Laboratory of Inorganic Chemistry, Surface & Interfacial Chemistry, Eidgenössische Technische Hochschule Zürich, HCI, Vladimir-Prelog-Weg 2, CH-8093 Zurich, Switzerland.

The journal of physical chemistry letters

|March 13, 2024

概括

用三化物 (BCl₃) 处理齐格勒-纳塔 (ZN) 催化剂可以增强聚合活性. 固态核磁共振 (NMR) 光谱揭示了化表面部位,为催化剂结构和提高性能提供了分子层面的见解.

科学领域:

催化剂是一种催化剂.
材料科学材料科学材料科学
频谱学是一种光谱学.

背景情况:

齐格勒-纳塔 (ZN) 催化剂对于聚合物生产至关重要.
用BCl₃治疗通过增加活性位点来增强ZN催化剂活性.
了解Ti表面位置的电子结构是优化催化剂性能的关键.

研究的目的:

在BCl₃处理的ZN预催化剂中阐明Ti表面位点的电子结构.
将结构见解与增强的聚合活性相关联.
为了证明固态NMR用于表征催化剂前体的实用性.

主要方法:

高场 (21.1 T) 和低温 (∼100 K) 47/49 Ti 固态NMR光谱.
密度函数理论 (DFT) 预催化剂和分子类型的建模.
对NMR特征 (化学转移,四极合) 的分析,以确定地点结构.

主要成果:

47/49 检测到Ti NMR签名用于BCl处理的ZN预催化剂.
核磁共振数据显示了明确的,完全化,六合协调的Ti表面位点.
这些位点在BCl₃处理和酒精接体去除后,在扭曲的MgCl₂支表面上被吸附.
观察到的Ti位点结构与增加的聚合活性相关.

结论:

固态NMR光谱学提供了对ZN预催化剂中Ti表面位点的分子层次理解.
BCl₃处理导致特定的化Ti位点,负责增强催化剂活性.
这项研究强调了先进的NMR技术与催化剂研究中的计算建模相结合的强大作用.

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