Author/Authors :
Pimentel، نويسنده , , Helio R.X. and Aguiar، نويسنده , , Daniel L.M. and San Gil، نويسنده , , Rosane A.S. and Souza، نويسنده , , Eugenio F. and Ferreira، نويسنده , , Ary R. and Leitمo، نويسنده , , Alexandre A. and Alencastro، نويسنده , , Ricardo B. and Menezes، نويسنده , , Sônia M.C. and Chiaro، نويسنده , , Sandra S.X. and Delgado، نويسنده ,
Abstract :
DFT has been used for the first time to calculate 17O NMR magnetic response of the monoclinic and tetragonal ZrO2 phases. The calculated values were compared with those obtained by solid state 17O NMR after in situ 17O isotopic enrichment of the boehmite samples inside ZrO2 rotors. The theoretical and experimental results indicated that after drying (120 °C) and calcination (500 °C/3 h) under ambient pressure, part of the ceramic structure of the ZrO2 rotor was exchanged, generating Zr17O2 species. A good correlation between DFT and experimental data for monoclinic and tetragonal ZrO2 polymorphs was achieved.
