Understanding the Effects of Ion-Exchange in Titanosilicate ETS-10: A Joint Theoretical and Experimental Study

Date

2014-11-27

Author

Koc, Mehmet
Galioglu, Sezin
Toffoli, Daniele
Toffoli, Hande
Akata Kurç, Burcu

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Density functional theory (DFT) calculations within the gradient-corrected approximation (GGA) were carried out on two models of Engelhard titanosilicate (ETS-10) with the aim to elucidate the effect of ion exchange on the structural and electronic properties of the TiOTi quantum wire. The partial and full exchange of Na+ cations with alkaline, earth-alkaline, and transition metal ions have been investigated. The theoretical results have been complemented by experimental X-ray diffraction (XRD) and Raman data in the region of the TiOTi stretching of the wire. Overall, the experimental data support the theoretical findings where substitution of Na+ with K+, Ag+, and Ca2+ cause only minor structural changes in the wire while the inclusion of Zn2+, Ru3+, and Au3+ cause its partial or entire disruption.

Subject Keywords

Quantum wires, Electronic, Structure

URI

https://hdl.handle.net/11511/30071

Journal

JOURNAL OF PHYSICAL CHEMISTRY C

DOI

https://doi.org/10.1021/jp503852t

Collections

Graduate School of Natural and Applied Sciences, Article

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Citation Formats

M. Koc, S. Galioglu, D. Toffoli, H. Toffoli, and B. Akata Kurç, “Understanding the Effects of Ion-Exchange in Titanosilicate ETS-10: A Joint Theoretical and Experimental Study,” JOURNAL OF PHYSICAL CHEMISTRY C, pp. 27281–27291, 2014, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/30071.