NaX型沸石分子筛中吸附质分子结构与吸附热的关系  

A Relationship Between Adsorption Heat and Structure ofAdsorbate Molecule in NaX Zeolite Molecular Sieves

作　　者：庞文琴[1] 李宝宗[1,2] 国永敏[3] 

机构地区：[1]吉林大学无机合成与制备化学国家重点实验室 [2]苏州大学化学化工系,苏州215006 [3]苏州大学化学化工系

出　　处：《高等学校化学学报》2002年第4期538-540,共3页Chemical Journal of Chinese Universities

基　　金：国家重点基础研究发展规划项目(批准号:G200077507)资助.

摘　　要：近年来, 沸石分子筛结构与性能关系的理论计算研究工作愈来愈受到人们的重视[1～4]. 人工合成的NaX型沸石同天然八面沸石具有相同的骨架拓扑, 是一种在化学及化工生产中常用的吸附剂, 其吸附性质的研究一直是人们关注的课题. 长期以来, 研究人员通过改进吸附热测定方法, 报道了许多分子在NaX型沸石上的吸附热数据. 但对于吸附热与吸附质分子结构间关系的理论计算研究较为薄弱, 给出的解释仅是定性的[5,6].In this paper, the molecular graphics techniques and the ab initio molecular orbital STO-3G cal-culations were adopted to study the molecular sizes and electronic structures of 24 molecules as adsorbate inthe NaX zeolite. Further more, the interaction energies of various molecules with Na+ were studied by abinitio calculations. The results show that there exists a significant correlation between the adsorption heatand molecular polarizability of the alkane(R= 0. 998, F= 831.155, S=1.241, N= 6). Meanwhile signif-icant multivariate correlation was found between the adsorption heat and interaction energies of variousmolecules with Na+, molecular Van der Waals volumes and lowest unoccupied orbital energies, in whichNa+ takes an important role as the intermediate.

关 键 词：NaX型沸石 吸附质分子 从头算 分子图形技术 定量构效关系 吸附剂 分子筛 吸附热 

分 类 号：TQ424[化学工程] O647.31[理学—物理化学]