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Adsorption in zeolites using mechanically embedded ONIOM clusters.

Ryan E Patet1, Stavros Caratzoulas1, Dionisios G Vlachos1

  • 1Department of Chemical and Biomolecular Engineering, University of Delaware, Newark, DE 19716, USA. cstavros@udel.edu and Catalysis Center for Energy Innovation (CCEI).

Physical Chemistry Chemical Physics : PCCP
|October 7, 2016
PubMed
Summary
This summary is machine-generated.

We developed a three-layer QM/QM/MM ONIOM model for zeolite binding studies. M06-2X and ωB97x-D functionals accurately predict adsorption enthalpies, showing good agreement with experimental data for various molecules and zeolites.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Zeolite Chemistry

Background:

  • Accurate computational modeling of adsorption in zeolites is crucial for understanding catalytic and separation processes.
  • Al-substituted zeolites exhibit complex interactions requiring advanced theoretical approaches.
  • Previous methods often struggle to balance accuracy and computational cost for these systems.

Purpose of the Study:

  • To develop and validate a mechanically embedded three-layer QM/QM/MM ONIOM model for studying binding in Al-substituted zeolites.
  • To investigate the performance of different quantum mechanical methods and basis sets for the intermediate layer.
  • To assess the accuracy and transferability of the developed model by comparing computed adsorption enthalpies and entropies with experimental data.

Main Methods:

  • Employed a three-layer QM/QM/MM ONIOM approach with a high-level QM layer (M06-2X/6-311G(2df,p)) for the adsorbate and nearby framework atoms.
  • Investigated HF, B3LYP, M06-2X, and ωB97x-D functionals for the intermediate QM layer, evaluating various layer sizes and basis sets.
  • Calculated adsorption enthalpies and entropies for probe molecules and n-alkanes in H-MFI, H-BEA, and H-FAU zeolites, including BSSE corrections where applicable.

Main Results:

  • Hartree-Fock (HF) and B3LYP functionals were inadequate due to their inability to capture dispersion forces.
  • M06-2X and ωB97x-D functionals demonstrated good performance, converging within approximately 10% of experimental adsorption enthalpy values on average.
  • The model showed excellent transferability across different zeolite frameworks (H-MFI, H-BEA, H-FAU) and for various adsorbate types (n-alkanes, water, methanol).

Conclusions:

  • The developed QM/QM/MM ONIOM model, particularly with M06-2X or ωB97x-D, provides a computationally efficient and accurate method for studying adsorption in Al-substituted zeolites.
  • The chosen high-level QM layer and the UFF for the outer layer offer a robust framework for routine applicability.
  • The study validates the model's ability to reproduce experimental adsorption enthalpies and entropies, paving the way for its use in predicting binding properties.