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, cilt.118, sa.47, ss.27281-27291, 2014 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 118 Konu: 47
  • Basım Tarihi: 2014
  • Doi Numarası: 10.1021/jp503852t
  • Sayfa Sayıları: ss.27281-27291


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.