Ab initio study of carbon monoxide adsorption on zeolites
Ab initio study of carbon monoxide adsorption on zeolites
复制标题
沸石吸附一氧化碳的从头算研究
DOI：
10.1021/j100124a020
复制
发表时间：
1993
期刊：
影响因子：
--
通讯作者：
J. Dwyer
中科院分区：
文献类型：
--
作者：
S. Bates;J. Dwyer
采用从头算自洽场Hartree-Fock（SCF-HF）方法，在6- 31 G * 基组下，研究了分子筛中3种酸中心的原子簇模型：Al（OH）3代表刘易斯酸中心，H3 Si（OH）AlH 3代表BrOnsted酸中心，H3 SiOH代表末端羟基，与CO形成络合物的性质.每个模型考虑了三种类型的与CO的相互作用：通过碳孤对，通过氧孤对，和通过π电子云
Ab initio self-consistent field Hartree-Fock (SCF-HF) calculations have been performed, using the 6-31G * basis set, to investigate the nature of the complexes formed between carbon monoxide and three cluster models, chosen to represent the acid sites in zeolites: Al(OH) 3 for a Lewis site, H 3 Si(OH)AlH 3 for a BrOnsted site, and H 3 SiOH for a terminal hydroxyl. Three types of interaction with CO are considered for each model: through the carbon lone pair, through the oxygen lone pair, and through the π-electron cloud