Abstract
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–O–Ti 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–O–Ti 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.
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