Predicting Absolute and Site Specific Acidities for Zeolite Catalysts by a Combined Quantum Mechanics/Interatomic Potential Function Approach†

1997 ◽  
Vol 101 (48) ◽  
pp. 10035-10050 ◽  
Author(s):  
Uwe Eichler ◽  
Martin Brändle ◽  
Joachim Sauer
Keyword(s):  
Quantum Mechanics ◽  
Potential Function ◽  
Interatomic Potential ◽  
Zeolite Catalysts ◽  
Function Approach ◽  
Site Specific

Coordination and siting of Cu+ ions in ZSM-5: A combined quantum mechanics/interatomic potential function study

1999 ◽  
Vol 1 (8) ◽  
pp. 2019-2026 ◽  
Author(s):  
Dana Nachtigallová ◽  
Petr Nachtigall ◽  
Marek Sierka ◽  
Joachim Sauer
Keyword(s):  
Quantum Mechanics ◽  
Potential Function ◽  
Interatomic Potential ◽  
Function Study ◽  
Cu Ions

Comparing the Acidities of Microporous Aluminosilicate and Silico-Aluminophosphate Catalysts: A Combined Quantum Mechanics-Interatomic Potential Function Study

1998 ◽  
Vol 63 (9) ◽  
pp. 1394-1408 ◽  
Author(s):  
Joachim Sauer ◽  
Klaus-Peter Schröder ◽  
Volker Termath
Keyword(s):  
Quantum Mechanics ◽  
Potential Function ◽  
Interatomic Potential ◽  
Lattice Energy ◽  
Model Potential ◽  
Acid Sites ◽  
Basis Sets ◽  
Intermolecular Potential ◽  
Average Error ◽  
Maximum Deviation

DFT-B3LYP calculations are performed on 4-ring models of aluminophosphates (AlPOs) and silico-aluminophosphates (SAPOs). The results are used to fit the parameters of ion pair shell model potential functions. The potentials obtained are tested in lattice energy minimizations for berlinite and the microporous materials AlPO-18, AlPO-40, AlPO-52, and VPI-5. Not only does the potential reproduce the observed structures (average error of the cell constants 1.3%), it also predicts vibrational frequencies over the whole frequency range equally well (maximum deviation 50 cm-1). The potential is used to predict the structures and properties of Bronsted acid sites in an aluminosilicate and a SAPO with the chabazite framework structure (HSSZ-13 and HSAPO-34). A new combined quantum mechanics-intermolecular potential function approach (QM-Pot) is used at the DFT level. Comparison is made with full periodic DFT calculations using plane wave basis sets. The deprotonation energies corrected for systematic errors of the methods used are 1 231-1 235 and 1 261-1 280 kJ/mol for HSSZ-13 and HSAPO-34, respectively. The same acid site has a lower acidity in a SAPO than in an aluminosilicate zeolite of the same structure.

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