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

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• 作者：Mehmet Ko莽 ; Sezin Galioglu ; Daniele Toffoli ; Hande Ustunel ; Burcu Akata
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：November 26, 2014
• 年：2014
• 卷：118
• 期：47
• 页码：27281-27291
• 全文大小：621K
• ISSN：1932-7455

文摘

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 Ti鈥揙鈥揟i 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 Ti鈥揙鈥揟i 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.