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, Olga B. Lapina

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6 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)809-825
Number of pages17
JournalZeitschrift fur Physikalische Chemie
Volume231
Issue number4
DOIs
Publication statusPublished - 1 Apr 2017

Keywords

  • DFT GIPAW
  • solid-state NMR
  • surface OH-groups
  • transitional aluminas
  • IR SPECTROSCOPIES
  • STRUCTURAL MODELS
  • SITES
  • TRANSITIONAL ALUMINAS
  • CRYSTALLOGRAPHY
  • GAMMA-ALUMINA SURFACES
  • GENERALIZED GRADIENT APPROXIMATION
  • MAS

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