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Quantum chemical calculation of the adsorption of NH 3 on mordenite site VI
Author(s) -
XiaoYing Li,
ZhiYuan Xue,
DeGuan Yan
Publication year - 1983
Publication title -
acta chimica sinica english edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 0256-7660
DOI - 10.1002/cjoc.19830010204
Subject(s) - chemistry , mordenite , cndo/2 , adsorption , zeolite , quantum chemical , hydrogen bond , inorganic chemistry , computational chemistry , molecule , organic chemistry , catalysis
The adsorption of NH 3 on (AO) 3 SiOA1O*H(OA) 2 Si(OA) 3 cluster related to that at site VI of mordenite zeolite has been calculated using an adsorption model of hydrogen bond form, CNDO/2 semiempirical quantum chemical method. Our results show that stable adsorption takes place in the range of 2.3 to 2.75 Å. The most favorable adsorption distance reflecting strong Brönsted acid strength is 2.5 Å which corresponds to a maximum adsorption heat of 33.80 kcal/mol and the largest shift of IR band of OH group to lower frequency. These results qualitatively agree with experimental observations reported in literature.