Theoretical Determination of Size Effects in Zeolite-Catalyzed Alcohol Dehydration
Abstract
:1. Introduction
2. Results and Discussion
2.1. Adsorption Energies
2.2. Reaction Coordinate
2.3. Molecular Diffusion
3. Materials and Methods
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Expt. 400 K [51] | Expt. 300 K [49] | PBE-D pbc, QHA [49] | PBE-D pbc, HA [49] | PBE-D pbc [52] | M06-2X Cluster [50] | This Work, ONIOM |
---|---|---|---|---|---|---|
−31.1 | −21.3 | −25.6 | −30.1 | −31.5 | −25.8 | −23.9 |
Molecule Size (Å) | Cavity Size (Å) [54] | ||
---|---|---|---|
Ethanol | 4.1 × 4.5 × 6.5 | H-AEL | 5.64 |
IPA | 5.0 × 5.7 × 6.1 | H-ZSM-5 | 6.36 |
TAA | 5.8 × 6.7 × 7.0 | H-BEA | 6.68 |
Substrate | ONIOM | VASP | ||||
---|---|---|---|---|---|---|
H-AEL | H-ZSM-5 | H-BEA | H-AEL | H-ZSM-5 | H-BEA | |
Ethanol | −17.8 | −19.8 | −19.6 | −18.3 | −21.0 | −22.7 |
IPA | −16.3 | −16.6 | −18.1 | −18.8 | −14.2 | −23.5 |
TAA | −6.1 | −9.8 | −16.0 | −15.4 | −17.5 | −20.3 |
TAA TS Size (Å) | Cavity Size (Å) | |
---|---|---|
H-AEL | 5.2 × 6.4 × 10.8 | 5.64 |
H-ZSM-5 | 5.7 × 6.7 × 8.9 | 6.36 |
H-BEA | 5.5 × 7.2 × 8.2 | 6.68 |
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Kunz, L.Y.; Bu, L.; Knott, B.C.; Liu, C.; Nimlos, M.R.; Assary, R.S.; Curtiss, L.A.; Robichaud, D.J.; Kim, S. Theoretical Determination of Size Effects in Zeolite-Catalyzed Alcohol Dehydration. Catalysts 2019, 9, 700. https://doi.org/10.3390/catal9090700
Kunz LY, Bu L, Knott BC, Liu C, Nimlos MR, Assary RS, Curtiss LA, Robichaud DJ, Kim S. Theoretical Determination of Size Effects in Zeolite-Catalyzed Alcohol Dehydration. Catalysts. 2019; 9(9):700. https://doi.org/10.3390/catal9090700
Chicago/Turabian StyleKunz, Larissa Y., Lintao Bu, Brandon C. Knott, Cong Liu, Mark R. Nimlos, Rajeev S. Assary, Larry A. Curtiss, David J. Robichaud, and Seonah Kim. 2019. "Theoretical Determination of Size Effects in Zeolite-Catalyzed Alcohol Dehydration" Catalysts 9, no. 9: 700. https://doi.org/10.3390/catal9090700