Add to ORKGThe incorporation of zirconium atoms into the framework of some aluminosilicate molecular sieves can enhance the reactivities of some typical strong Bronsted acid needed reactions, and the strengthening of Bronsted acidity were regarded as one possible reason. In this study, the effects of zirconium incorporation on the Bronsted acidity of zeolite with CHA structure were characterized by means of periodic density functional theory (PDFT) calculations. Results from deprotonation energy and NH3 adsorption energy are consistent and show that no significant acidity enhancement is found in comparison to Zr-free sample. The results indicate new catalytic mechanism should exist
The density functional theory has been used to study the isomorphously substituted MCM-22 zeolite fo...
Acid forms of zeolites have been used in industry for several decades but scaling the strength of th...
The authors have performed high-level ab initio calculations using both Hartree-Fock (HF) and Moller...
The effect of Zn2+ exchange on the Bronsted acidity of a protonic zeolite has been studied by the ab...
Density functional theory was applied to study the location and the acid strength of Bronsted acid s...
The effect of isomorphous substitution of Si by Al, B, and Ga in the tetrahedral sites of a zeolite ...
Tetravalent-ion (M4+)-doped zeolites show excellent performances for a variety of catalytic processe...
Density functional theory has been applied to study the distribution of the framework aluminum atoms...
In this work, the influence of the chemical composition (species and number of trivalent substitutio...
The relative strength of Bronsted acid sites in isomorphously substituted chabazite (M-CHA; Me = Al3...
Through density functional calculations, the Bronsted acidities on various nanostructural ZSM-5 zeol...
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering, 2005.Includes...
The fundamental aspects of Brønsted acidity and catalytic reactivity of faujasite-type zeolites were...
The fundamental aspects of Brønsted acidity and catalytic reactivity of faujasite-type zeolites were...
Density functional theory (DFT) periodic structure calculations have been employed to investigate th...
The density functional theory has been used to study the isomorphously substituted MCM-22 zeolite fo...
Acid forms of zeolites have been used in industry for several decades but scaling the strength of th...
The authors have performed high-level ab initio calculations using both Hartree-Fock (HF) and Moller...
The effect of Zn2+ exchange on the Bronsted acidity of a protonic zeolite has been studied by the ab...
Density functional theory was applied to study the location and the acid strength of Bronsted acid s...
The effect of isomorphous substitution of Si by Al, B, and Ga in the tetrahedral sites of a zeolite ...
Tetravalent-ion (M4+)-doped zeolites show excellent performances for a variety of catalytic processe...
Density functional theory has been applied to study the distribution of the framework aluminum atoms...
In this work, the influence of the chemical composition (species and number of trivalent substitutio...
The relative strength of Bronsted acid sites in isomorphously substituted chabazite (M-CHA; Me = Al3...
Through density functional calculations, the Bronsted acidities on various nanostructural ZSM-5 zeol...
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemical Engineering, 2005.Includes...
The fundamental aspects of Brønsted acidity and catalytic reactivity of faujasite-type zeolites were...
The fundamental aspects of Brønsted acidity and catalytic reactivity of faujasite-type zeolites were...
Density functional theory (DFT) periodic structure calculations have been employed to investigate th...
The density functional theory has been used to study the isomorphously substituted MCM-22 zeolite fo...
Acid forms of zeolites have been used in industry for several decades but scaling the strength of th...
The authors have performed high-level ab initio calculations using both Hartree-Fock (HF) and Moller...