催化剂分子结构及共聚物配体的交替结构与其催化活性关系的理论研究  

Theoretical Study of the Catalyst Structure and the Relation between the Alternative Structure of Copolymer Ligands and Activity

作　　者：李蕾[1] 王作新[1] 王晓筠[2] 袁国卿[2] 

机构地区：[1]北京化工大学应用化学系 [2]中国科学院化学研究所

出　　处：《分子催化》1998年第2期90-100,共11页Journal of Molecular Catalysis(China)

基　　金：国家自然科学基金

摘　　要：采用以ＡＳＥＤ－ＭＯ（含原子对排斥的ＥＨＭＯ法）为基础的结构自动优化的ＥＨＴＯＰＴ法及Ｍｏｎｔｅ－Ｃａｒｌｏ法，对甲醇羰基化制乙酸的催化剂分子结构及共聚物配体的交替结构进行了理论研究．计算结果从理论上支持了该催化剂的实测结果；此外，利用Ｍｏｎｔｅ－Ｃａｒｌｏ法模拟了共聚物结构，计算了共聚物配体中起催化活性的ＡＢ交替结构所占的比率；比较了不同共聚物配体的活性，研究了温度及单体配比对共聚物配体交替结构的影响．お theoritical study of the catalyst structure and the alternative structure of copolymer ligands of catalyst for carbonylation of methanol to acetic acid have been investigated by the ASEDMO method and Monte Carlo method. The calculated results of catalyst structure are essntially in agreement with the experimental data. The copolymer structure was simulated and the ratio of active AB segment in the copolymer molecular chains was calculated. The relative activity of copolymer ligand consisted of different two units have been compared. The effect of changing the temperature and the feed ratio x on the ratio of AB in the molecular chains has been discussed.

关 键 词：铑配合物 催化剂 结构 共聚物配体 乙酸生产 

分 类 号：TQ225.122[化学工程—有机化工]