摘要
本文用ＣＮＤＯ／２方法，研究了不同Ｈ（Ｍ）ＺＳＭ—５杂原子沸石的表面酸性，优化了杂原子的成键参数，结果表明，沸石表面Ｂ酸性与羟基质子电荷顺序一致，用气相脱质子能预测杂原子沸石表面酸性，与实验符合很好。沸石表面酸中心主要为Ｂ酸，Ｌ酸极少，沸石的催化行为主要与Ｂ酸有关［１］。
Using the method of CNDO/2, the thesis studies the surface acidity of different mixed atomic zeolite and oplimizes bonded parameter of the mixed atom The result shows that B acidity on the surface of zeolite is consistent with charge order of hydroxy proton. By dissected. deproton, we can calculate acidity on the surface of mixed aloud zeolite and it is consistent wity the experiment completely.Acidic hub on the surrface of zeolite is Bacidity. L acidity is few The research on B acidity can provide tile theoretical basis for its catalysis
出处
《哈尔滨师范大学自然科学学报》
1996年第2期63-66,共4页
Natural Science Journal of Harbin Normal University
关键词
杂原子
表面酸性
脱质子能
沸石
H(M)ZSM-5 mixed atom
The surface acidify
Deproton energy
