Startseite Naturwissenschaften Surface Hydroxyl OH Defects of η-Al2O3 and χ-Al2O3 by Solid State NMR, XRD, and DFT Calculations
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Surface Hydroxyl OH Defects of η-Al2O3 and χ-Al2O3 by Solid State NMR, XRD, and DFT Calculations

  • Dzhalil F. Khabibulin , Evgeniy Papulovskiy , Andrey S. Andreev , Aleksandr A. Shubin , Alexander M. Volodin , Galina A. Zenkovets , Dmitriy A. Yatsenko , Sergey V. Tsybulya und Olga B. Lapina EMAIL logo
Veröffentlicht/Copyright: 15. Oktober 2016
Zeitschrift für Physikalische Chemie
Aus der Zeitschrift Zeitschrift für Physikalische Chemie Band 231 Heft 4

Abstract

For the first time, the detailed structure of χ-Al2O3 and η-Al2O3 surface has been established by implementing the NMR crystallography approach. The surface of η-Al2O3 has been demonstrated to be formed primarily by the (111) facets, while the χ-Al2O3 surface is a combination of (111) and (110) facets. This observation supports the block model of aluminum oxides previously proposed by Tsybulya and Kryukova [S. V. Tsybulya, G. N. Kryukova, Phys. Rev. B 77 (2008) 024112.]. The additional terminal OH groups, observed experimentally and not contributing to (111) and (110) theoretical calculations, are considered to be bonded to the tetrahedral aluminum sites. Their origin is related to the junctions of crystallographic faces of spinel building blocks, being a part of discussed model. Higher content of these terminal OH groups in χ-Al2O3 is a result of more junctions in the case of its more mosaic structure compared to η-Al2O3.

Keywords: DFT GIPAW; solid-state NMR; surface OH-groups; transitional aluminas

Dedicated to: Kev Salikhov on the occasion of his 80th birthday.

Funding source: Russian Science Foundation

Award Identifier / Grant number: 14-23-00037

Funding statement: Authors gratefully acknowledge the Russian Science Foundation (RSF grant 14-23-00037 “Design of functional nanomaterials: phenomena of self-assembly of 3D nanostructures and nanocomposites in oxide systems”) for the financial support.

Acknowledgement

Authors gratefully acknowledge the Russian Science Foundation (RSF grant 14-23-00037 “Design of functional nanomaterials: phenomena of self-assembly of 3D nanostructures and nanocomposites in oxide systems”) for the financial support.

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Supplemental Material:

The online version of this article (DOI: 10.1515/zpch-2016-0822) offers supplementary material, available to authorized users.

Received: 2016-6-14
Accepted: 2016-9-19
Published Online: 2016-10-15
Published in Print: 2017-4-1

©2017 Walter de Gruyter GmbH, Berlin/Boston

Artikel in diesem Heft

  1. Frontmatter
  2. Preface
  3. Basic and Combination Cross-Features in X- and Q-band HYSCORE of the 15N Labeled Bacteriochlorophyll a Cation Radical
  4. An EPR Study of Small Magnetic Nanoparticles
  5. Magnetic Resonance Study of the Spin-1/2 Quantum Magnet BaAg2Cu[VO4]2
  6. Triarylmethyl Radicals: An EPR Study of 13C Hyperfine Coupling Constants
  7. Natural Abundance Nitrogen-15 NMR in Thermotropic Liquid Crystals With Cyano-Group
  8. Surface Hydroxyl OH Defects of η-Al2O3 and χ-Al2O3 by Solid State NMR, XRD, and DFT Calculations
  9. THz ESR study of Spinel Compound GeCo2O4
  10. Self-Association of Glycyrrhizic Acid. NMR Study
  11. A Site-Specific Study of the Magnetic Field-Dependent Proton Spin Relaxation of an Iridium N-Heterocyclic Carbene Complex
  12. Multifrequency Multiresonance EPR Investigation of Halogen-bonded Complexes Involving Neutral Nitroxide Radicals
  13. Electron Paramagnetic Resonance and DFT Analysis of the Effects of Bulky Perfluoroalkyl Substituents on a Vanadyl Perfluoro Phthalocyanine
  14. Coordination of the Mn4+-Center in Layered Li[Co0.98Mn0.02]O2 Cathode Materials for Lithium-Ion Batteries
  15. Triarylmethyl Radical: EPR Signal to Noise at Frequencies between 250 MHz and 1.5 GHz and Dependence of Relaxation on Radical and Salt Concentration and on Frequency
https://doi.org/10.1515/zpch-2016-0822
Schlagwörter für diesen Artikel
DFT GIPAW; solid-state NMR; surface OH-groups; transitional aluminas

Artikel in diesem Heft

  1. Frontmatter
  2. Preface
  3. Basic and Combination Cross-Features in X- and Q-band HYSCORE of the 15N Labeled Bacteriochlorophyll a Cation Radical
  4. An EPR Study of Small Magnetic Nanoparticles
  5. Magnetic Resonance Study of the Spin-1/2 Quantum Magnet BaAg2Cu[VO4]2
  6. Triarylmethyl Radicals: An EPR Study of 13C Hyperfine Coupling Constants
  7. Natural Abundance Nitrogen-15 NMR in Thermotropic Liquid Crystals With Cyano-Group
  8. Surface Hydroxyl OH Defects of η-Al2O3 and χ-Al2O3 by Solid State NMR, XRD, and DFT Calculations
  9. THz ESR study of Spinel Compound GeCo2O4
  10. Self-Association of Glycyrrhizic Acid. NMR Study
  11. A Site-Specific Study of the Magnetic Field-Dependent Proton Spin Relaxation of an Iridium N-Heterocyclic Carbene Complex
  12. Multifrequency Multiresonance EPR Investigation of Halogen-bonded Complexes Involving Neutral Nitroxide Radicals
  13. Electron Paramagnetic Resonance and DFT Analysis of the Effects of Bulky Perfluoroalkyl Substituents on a Vanadyl Perfluoro Phthalocyanine
  14. Coordination of the Mn4+-Center in Layered Li[Co0.98Mn0.02]O2 Cathode Materials for Lithium-Ion Batteries
  15. Triarylmethyl Radical: EPR Signal to Noise at Frequencies between 250 MHz and 1.5 GHz and Dependence of Relaxation on Radical and Salt Concentration and on Frequency
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