不同元素组成分子筛结构与有机结构导向剂主客体相互作用的高通量计算  

High-throughput Calculations of Host-guest Interactions Between Organic Structure-directing Agents and Zeolite Structures with Different Elemental Compositions

作　　者：李霖[1,2] 王晨[2] 王嘉泽 李莉[1] LI Lin;WANG Chen;WANG Jiaze;LI Li(State Key Laboratory of Inorganic Synthesis and Preparative Chemistry,College of Chemistry;International Center of Future Science,Jilin University,Changchun 130012,China)

机构地区：[1]吉林大学无机合成与制备化学国家重点实验室,化学学院 [2]吉林大学未来科学国际合作联合实验室,长春130012

出　　处：《高等学校化学学报》2025年第4期1-7,共7页Chemical Journal of Chinese Universities

基　　金：吉林省教育厅科学研究项目(批准号:JJKH20231127KH);吉林大学实验技术项目(批准号:SYXM2024a002)资助。

摘　　要：分子筛是一种具有规则孔道结构的无机微孔晶体材料,广泛应用于工业吸附分离和催化过程.本文从已知的260余种分子筛拓扑结构中选取了14种能够以纯硅、硅铝和磷酸铝形式合成的拓扑结构,通过高通量计算方法探究了有机结构导向剂(OSDA)对这些不同元素组成的分子筛骨架的结构导向作用.研究结果表明,不同的OSDA对元素组成结构的导向作用有显著差异,某些OSDA倾向于导向纯硅或硅铝结构,而另一些则更倾向于导向纯磷酸铝结构.本文所得结果不仅有助于加深对OSDA在分子筛合成中作用机制的理解,还可为设计和合成具有特定元素组成的分子筛提供理论依据.Zeolites are inorganic microporous crystalline materials with regulated channel structures,which are widely used in industrial adsorption separation and catalytic processes.This work selected 14 topologies that can be synthesized in the form of pure silica,aluminosilicate,and aluminophosphate from over 260 known zeolite topologies,and explored the structure-directing effects of different organic structure-directing agents(OSDAs)for zeolite frameworks with different compositions via high-throughput computational methods.Results show that the OSDAs significantly affects the elemental composition of zeolites,with certain OSDAs tending to direct the formation of pure silica or aluminosilicate structures,while others preferentially direct towards pure aluminophosphate structures.These findings not only deepen the understanding of the synthetic mechanism of zeolites,but also provide a theoretical basis for the design and synthesis of zeolites with specific elemental compositions.

关 键 词：分子筛 元素组成 有机结构导向剂 主客体相互作用 

分 类 号：O614[理学—无机化学]