密度泛函理论计算ZSM-5分子筛酸性的研究进展  

Research progress on acidity calculation of ZSM-5 molecular sieve by density functional theory

作　　者：赵鸣芝 段宏昌 吕鹏刚 潘志爽 王漫云 蔡进军 郑云锋 刘涛 ZHAO Ming-zhi;DUAN Hong-chang;LU Peng-gang;PAN Zhi-shuang;WANG Man-yun;CAI Jin-jun;ZHENG Yun-feng;LIU Tao(Lanzhou Petrochemical Research Center,Petrochemical Research Institute,PetroChina,Lanzhou 730060,China)

机构地区：[1]中国石油石油化工研究院兰州化工研究中心,甘肃兰州730060

出　　处：《石化技术与应用》2024年第4期314-318,共5页Petrochemical Technology & Application

摘　　要：从分子筛改性、酸性位点、酸类型、酸强度等方面对密度泛函理论(DFT)计算ZSM-5分子筛酸性的研究进展进行了综述,并对该计算方法存在问题及今后发展方向进行了分析。指出今后采用DFT计算ZSM-5分子筛酸性时,应注重簇模型的选取,准确固定原子的位置,建立分子筛双或多酸性中心协同研究模型等。The research progress of acidity calculation of ZSM-5 molecular sieve by density functional theory(DFT)was reviewed from the aspects of molecular sieve modification,acid sites,acid types and acid intensity,and the existing problems and future development direction of this calculation method were analyzed.It was pointed out that in the future,when using DFT to calculate the acidity of ZSM-5 molecular sieve,it should pay attention to the selection of cluster models,accurate fixation of atomic positions,and the establishment of synergistic research models for molecular sieve dual or multiple acidic centers.

关 键 词：分子筛 密度泛函理论 量子化学 计算 酸性质 酸强度 

分 类 号：TQ426.4[化学工程]