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Surface Hydroxyl OH Defects of η-Al2O3 and χ-Al2O3 by Solid State NMR, XRD, and DFT Calculations. / Khabibulin, Dzhalil F.; Papulovskiy, Evgeniy; Andreev, Andrey S. et al.

In: Zeitschrift fur Physikalische Chemie, Vol. 231, No. 4, 01.04.2017, p. 809-825.

Research output: Contribution to journal › Article › peer-review

Harvard

Khabibulin, DF, Papulovskiy, E, Andreev, AS, Shubin, AA, Volodin, AM, Zenkovets, GA, Yatsenko, DA, Tsybulya, SV & Lapina, OB 2017, 'Surface Hydroxyl OH Defects of η-Al2O3 and χ-Al2O3 by Solid State NMR, XRD, and DFT Calculations', Zeitschrift fur Physikalische Chemie, vol. 231, no. 4, pp. 809-825. https://doi.org/10.1515/zpch-2016-0822

APA

Khabibulin, D. F., Papulovskiy, E., Andreev, A. S., Shubin, A. A., Volodin, A. M., Zenkovets, G. A., Yatsenko, D. A., Tsybulya, S. V., & Lapina, O. B. (2017). Surface Hydroxyl OH Defects of η-Al2O3 and χ-Al2O3 by Solid State NMR, XRD, and DFT Calculations. Zeitschrift fur Physikalische Chemie, 231(4), 809-825. https://doi.org/10.1515/zpch-2016-0822

Vancouver

Khabibulin DF, Papulovskiy E, Andreev AS, Shubin AA, Volodin AM, Zenkovets GA et al. Surface Hydroxyl OH Defects of η-Al2O3 and χ-Al2O3 by Solid State NMR, XRD, and DFT Calculations. Zeitschrift fur Physikalische Chemie. 2017 Apr 1;231(4):809-825. doi: 10.1515/zpch-2016-0822

Author

Khabibulin, Dzhalil F. ; Papulovskiy, Evgeniy ; Andreev, Andrey S. et al. / Surface Hydroxyl OH Defects of η-Al2O3 and χ-Al2O3 by Solid State NMR, XRD, and DFT Calculations. In: Zeitschrift fur Physikalische Chemie. 2017 ; Vol. 231, No. 4. pp. 809-825.

BibTeX

@article{9303e1856d014292baa87c1e32908b9d,
title = "Surface Hydroxyl OH Defects of η-Al2O3 and χ-Al2O3 by Solid State NMR, XRD, and DFT Calculations",
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, IR SPECTROSCOPIES, STRUCTURAL MODELS, SITES, TRANSITIONAL ALUMINAS, CRYSTALLOGRAPHY, GAMMA-ALUMINA SURFACES, GENERALIZED GRADIENT APPROXIMATION, MAS",
author = "Khabibulin, {Dzhalil F.} and Evgeniy Papulovskiy and Andreev, {Andrey S.} and Shubin, {Aleksandr A.} and Volodin, {Alexander M.} and Zenkovets, {Galina A.} and Yatsenko, {Dmitriy A.} and Tsybulya, {Sergey V.} and Lapina, {Olga B.}",
year = "2017",
month = apr,
day = "1",
doi = "10.1515/zpch-2016-0822",
language = "English",
volume = "231",
pages = "809--825",
journal = "Zeitschrift fur Physikalische Chemie",
issn = "0942-9352",
publisher = "Walter de Gruyter GmbH",
number = "4",

}

RIS

TY - JOUR

T1 - Surface Hydroxyl OH Defects of η-Al2O3 and χ-Al2O3 by Solid State NMR, XRD, and DFT Calculations

AU - Khabibulin, Dzhalil F.

AU - Papulovskiy, Evgeniy

AU - Andreev, Andrey S.

AU - Shubin, Aleksandr A.

AU - Volodin, Alexander M.

AU - Zenkovets, Galina A.

AU - Yatsenko, Dmitriy A.

AU - Tsybulya, Sergey V.

AU - Lapina, Olga B.

PY - 2017/4/1

Y1 - 2017/4/1

N2 - 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.

AB - 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.

KW - DFT GIPAW

KW - solid-state NMR

KW - surface OH-groups

KW - transitional aluminas

KW - IR SPECTROSCOPIES

KW - STRUCTURAL MODELS

KW - SITES

KW - TRANSITIONAL ALUMINAS

KW - CRYSTALLOGRAPHY

KW - GAMMA-ALUMINA SURFACES

KW - GENERALIZED GRADIENT APPROXIMATION

KW - MAS

UR - http://www.scopus.com/inward/record.url?scp=85012252951&partnerID=8YFLogxK

U2 - 10.1515/zpch-2016-0822

DO - 10.1515/zpch-2016-0822

M3 - Article

AN - SCOPUS:85012252951

VL - 231

SP - 809

EP - 825

JO - Zeitschrift fur Physikalische Chemie

JF - Zeitschrift fur Physikalische Chemie

SN - 0942-9352

IS - 4

ER -

ID: 10036328