Density functional theory studies on the Lewis acidity of cation-exchanged Y zeolites

摘要：

Density functional theory has been employed to investigate the Lewis acidity strength of cationexchanged Cu (I) Y, Ni (Ⅱ) Y, Ce (Ⅲ) Y zeolites. All of calculations are carried out by the generalized gradient approximation (GGA) with the BLYP exchange-correlation functional and DNP basis set (Dmol3 module of Materials Studio 5.0 software). A fragment of zeolite framework which contains SII site was modeled by the 6T cluster (Si6O18H12) and 12T cluster (Si12O33H18). Fukui function based reactivity descriptors were used to monitor the strength of Lewis acidity, and corresponding order followed: Ce3+> Ni2+>Cu+. The results indicate the Lewis acidity strength sequence derived using relative electrophilicity are not depending on population analysis methods and zeolite clusters.

作者: Lingtao Wang Zhaolin Sun Yong Ding Yongchang Chen Qiang Li Ming Xu Lijuan Song

作者单位: Liaoning Key Laboratory of Petrochemical Engineering, Liaoning Shihua University,Fushun School of Chemistry and chemical Engineering, Lanzhou University, Lanzhou 73000, Gansu,China

会议类型: 国际会议

会议名称: The 5th International Conference of Molecular Simulations and Applied Informatics Technologies(第五届国际分子模拟与信息技术应用学术会议 ICMS&I)

会议地点: 武汉

会议语种:英文

页码: 631-638

在线出版日期: 2010-09-01（万方平台首次上网日期，不代表论文的发表时间）