17O MAS NMR and first principles calculations of ZrO2 polymorphs

• Published in: Chemical physics letters Vol. 555; pp. 96 - 100
• Main Authors: Pimentel, Helio R.X., Aguiar, Daniel L.M., San Gil, Rosane A.S., Souza, Eugenio F., Ferreira, Ary R., Leitão, Alexandre A., Alencastro, Ricardo B., Menezes, Sônia M.C., Chiaro, Sandra S.X.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 03-01-2013
• ISSN: 0009-2614; 1873-4448
• DOI: 10.1016/j.cplett.2012.10.060

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► 17O NMR parameters of the m-ZrO2 and t-ZrO2 phases were calculated by DFT. ► The chemical shifts of the polymorphs agree with the experimental data. ► The comparison with experimental data identified a 17O enriched ZrO2 phase.
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 situ17O isotopic enrichment of the boehmite samples inside ZrO2 rotors. The theoretical and experimental results indicated that after drying (120°C) and calcination (500°C/3h) 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.