Hernandez-Tamargo, CE, Roldan, A, Ngoepe, PE et al. (1 more author) (2017) Periodic modeling of zeolite Ti-LTA. The Journal of Chemical Physics, 147 (7). 074701. ISSN 0021-9606
Abstract
We have proposed a combination of density functional theory calculations and interatomic potential-based simulations to study the structural, electronic, and mechanical properties of pure-silica zeolite Linde Type A (LTA), as well as two titanium-doped compositions. The energetics of the titanium distribution within the zeolite framework suggest that the inclusion of a second titanium atom with configurations Ti–(Si)0–Ti, Ti–(Si)1–Ti, and Ti–(Si)2–Ti is more energetically favorable than the mono-substitution. Infra-red spectra have been simulated for the pure-silica LTA, the single titanium substitution, and the configurations Ti–(Si)0–Ti and Ti–(Si)2–Ti, comparing against experimental benchmarks where available. The energetics of the direct dissociation of water on these Lewis acid sites indicate that this process is only favored when two titanium atoms form a two-membered ring (2MR) sharing two hydroxy groups, Ti–(OH)2–Ti, which suggests that the presence of water may tune the distribution of titanium atoms within the framework of zeolite LTA. The electronic analysis indicates charge transfer from H2O to the Lewis acid site and hybridization of their electronic states.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2017 Author(s). This is an open access article under the terms of the Creative Commons Attribution 4.0 International (CC BY 4.0) (https://creativecommons.org/licenses/by/4.0/) |
Dates: |
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Institution: | The University of Leeds |
Depositing User: | Symplectic Publications |
Date Deposited: | 16 Apr 2020 11:38 |
Last Modified: | 16 Apr 2020 11:38 |
Status: | Published |
Publisher: | AIP Publishing |
Identification Number: | 10.1063/1.4998296 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:159330 |