欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
基于量子化学ONIOM[B3LYP/6-31G（d,p）：UFF]计算方法,研究了β分子筛中Brφnsted酸的落位及其酸性强度.计算采用22T簇模型,得到了不同酸性位的（Al,H）/Si替代能和质子亲和势.研究结果表明,Brφnsted酸最有可能落位在Al（8）-O（11）-Si（4）,Al（8）-O（4）-Si（1）,Al（7）-O（7）-Si（2）和Al（9）-O（6）-Si（3）位置.根据去质化能的计算,Al（7）-O（7）-Si（2）位置的酸性最强,Al（8）-O（11）-Si（4）的酸性最弱.酸性的强弱顺序为Al（7）-O（7）-Si（2）〉Al（9）-O（6）-Si（3）〉Al（8）-O（4）-Si（1）〉Al（8）-O（11）-Si（4）.
英文摘要：
A quantum chemical ONIOM [B3LYP/6-31G（d,p）：UFF] method has been applied to study the distribution of Bronsted acid at nine inequivalent T sites and the acidity of Bronsted acid in β-zeolite. In the calculation, the structure of β-zeolite is represented by 22T cluster model. According to the calculated （Al, H）/Si substitution and proton affinity, it was proposed that most favorable sites for Bronsted acid are Al（8）-O（11）-Si（4）, Al（8）-O（4）-Si（1）, Al（7）-O（7）-Si（2）, and Al（9）-O（6）-Si（3）. The acidity of Al（7）-O（7）-Si（2） is the most highest in the preferable Bronsted acid sites, and Al（8）-O（11）-Si（4） site is the lowest. The order of acidity is Al（7）-O（7）-Si（2） 〉 Al（9）-O（6）-Si（3） 〉 Al（8）-O（4）-Si（1） 〉 Al（8）-O（11）-Si（4）.
同期刊论文项目
同项目期刊论文
Comprehensive Simulation of an Intensified Process for H-2 Production from Steam Gasification of Bio
Kinetics of Coke Formation on a Fe-ZSM-5 Zeolite Catalyst in the One-Step Oxidation of Benzene to Ph
Synthesis of UZM-5 Zeolite by a Hydrothermal Method Using Tetraethylammonium Hydroxide-Tetramethylam
The effect of different active sites on the catalytic activity of Fe-ZSM-5 zeolite for N2O direct de
Predictive molecular thermodynamic models for liquid solvents, solid salts, polymers, and ionic liqu
Role of Structural Deficiency of Nanoscaled Perovskites Prepared by Reactive Grinding on the Catalyt
Computer Simulation of the Epitaxy of Surfactant-Templated Inorganic Nanomaterials on Patterned Surf
The Influence of O-2, Hydrocarbons, CO, H-2, NO (x) , SO2, and Water Vapor Molecules on Soot Combust
Effect of Organic Auxiliary Chemical-Glycerin on the Morphology Properties and Catalytic Performance
COSMO-RS modeling on the extraction of stimulant drugs from urine sample by the double actions of su
Surfactant adsorption on solid surfaces: Recognition between heterogeneous surfaces and adsorbed sur
Extraction of aromatic hydrocarbons from aromatic/aliphatic mixtures using chloroaluminate room-temp
期刊信息
位置：