石油化工高等学校学报2011，Vol.24Issue(2)：10-13,4.DOI:10.3696/j.issn.1006-396X.2011.02.003
RTH结构分子筛酸性的密度泛函理论研究
Density Functional Theory Study of Acidity of RTH Structure
摘要
Abstract
The acidity of zeolite with RTH structure had been studied using the density functional theory generalized gradient approximation(GGA) method for the first time.The Al substitution energy of four different T sites and the deprotonation energies of sixteen different Br(ō)nsted acid sites were calculated to found the preferred Al substitution energy and acidic strength of different B acid sites.The results show that T4, locating in the opening (0.56 nm×0.25 nm) of 8-membered ring, is the most favorable T site for Al substitution in the RTH structure.With considerations on both structure and acidity, Al4 -O9 (H)-Si2 and Al4- O15 (H)- Si4, locating in the intersection part of the two 8-membered ring channel, show stronger Br(o)nsted acidity and are the most possible active sites for acid catalytic reaction.关键词
RTH/酸性/分子筛/密度泛函理论Key words
RTH/ Acidity/ Zeolite/ Density functional theory分类
化学化工引用本文复制引用
彭西来,桂建舟,刘丹,江海英,杨爽,高玉环..RTH结构分子筛酸性的密度泛函理论研究[J].石油化工高等学校学报,2011,24(2):10-13,4.基金项目
国家自然科学基金项目(20706027) （20706027）
教育部重点项目(209031) （209031）
辽宁省高等学校优秀人才支持计划项目(LR201024) （LR201024）
辽宁省自然科学基金项目(20102131) （20102131）
辽宁省教育厅项目(2009A430,L2010243). （2009A430,L2010243）
