密度泛函理论计算在Ziegler-Natta催化剂给电子体研究中的应用进展  

Advances in application of density functional theory calculation on researches of electron donors for Ziegler-Natta catalysts

作　　者：唐树轩 TANG Shuxuan(Sinopec(Beijing)Research Institute of Chemical Industry Co.,Ltd.,Beijing 100013,China)

机构地区：[1]中石化(北京)化工研究院有限公司,北京100013

出　　处：《石油化工》2023年第7期984-991,共8页Petrochemical Technology

摘　　要：给电子体的研究和开发是Ziegler-Natta催化剂发展的关键。综述了密度泛函理论(DFT)计算在Ziegler-Natta催化剂给电子体研究中的应用进展,重点讨论了利用DFT计算可研究给电子体在MgCl_(2)载体表面的吸附作用、不同给电子体的配位模式、给电子体对于Ziegler-Natta催化剂区域选择性和立构定向性的影响。对DFT计算在给电子体研究中的发展方向进行了展望。Explorations and developments on the electron donors are the critical areas of Ziegler-Natta catalyst researches.In this paper,the application of density functional theory(DFT)calculation on the study of electron donors for Ziegler-Natta catalyst is summarized,accompanied by the outlines for the research directions of DFT calculations,including the adsorption of electron donors on MgCl_(2) surface,the coordination modes of different electron donors,and the influences of electron donor on regioselectivity and stereoselectivity of Ziegler-Natta catalyst.An outlook for the development directions of DFT calculations on electron donor researches is given.

关 键 词：ZIEGLER-NATTA催化剂 给电子体 密度泛函理论 量子化学方法 

分 类 号：TQ426.94[化学工程]