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Periodic modeling of zeolite Ti-LTA

Hernandez-Tamargo, Carlos E., Roldan Martinez, Alberto, Ngoepe, Phuti E. and De Leeuw, Nora 2017. Periodic modeling of zeolite Ti-LTA. Journal of Chemical Physics 147 (7) , 074701. 10.1063/1.4998296

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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–TiTi–(Si)0–Ti, Ti–(Si)1–TiTi–(Si)1–Ti, and Ti–(Si)2–TiTi–(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–TiTi–(Si)0–Ti and Ti–(Si)2–TiTi–(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–TiTi–(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 H2OH2O to the Lewis acid site and hybridization of their electronic states.

Item Type: Article
Date Type: Published Online
Status: Published
Schools: Advanced Research Computing @ Cardiff (ARCCA)
Cardiff Catalysis Institute (CCI)
Chemistry
Additional Information: Open. Published Online: August 2017 Accepted: July 2017 Periodic modeling of zeolite Ti-LTA The Journal of Chemical Physics 147, 074701 (2017); https://doi.org/10.1063/1.4998296
Publisher: American Institute of Physics
ISSN: 0021-9606
Funders: EPSRC
Date of First Compliant Deposit: 12 September 2017
Date of Acceptance: 27 July 2017
Last Modified: 27 Jul 2019 22:00
URI: http://orca-mwe.cf.ac.uk/id/eprint/104574

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