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

Koc M., Galioglu S., Toffoli D., TOFFOLİ H., AKATA KURÇ B.

JOURNAL OF PHYSICAL CHEMISTRY C, vol.118, no.47, pp.27281-27291, 2014 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 118 Issue: 47
  • Publication Date: 2014
  • Doi Number: 10.1021/jp503852t
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.27281-27291
  • Middle East Technical University Affiliated: Yes


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.