Surface Hydroxyl OH Defects of η-Al2O3 and χ-Al2O3 by Solid State NMR, XRD, and DFT Calculations Full article
| Journal |
Zeitschrift fur Physikalische Chemie-International Journal of Research in Physical Chemistry and Chemical Physics
ISSN: 0942-9352 , E-ISSN: 2196-7156 |
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| Output data | Year: 2017, Volume: 231, Number: 4, Pages: 809-825 Pages count : 17 DOI: 10.1515/zpch-2016-0822 | ||||
| Tags | DFT GIPAW, solid-state NMR, surface OH-groups, transitional aluminas | ||||
| Authors |
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| Affiliations |
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Funding (1)
| 1 | Russian Science Foundation | 14-23-00037 |
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
Cite:
Khabibulin D.F.
, Papulovskiy E.
, Andreev A.S.
, Shubin A.А.
, Volodin A.M.
, Zenkovets G.A.
, Yatsenko D.A.
, Tsybulya S.V.
, Lapina O.B.
Surface Hydroxyl OH Defects of η-Al2O3 and χ-Al2O3 by Solid State NMR, XRD, and DFT Calculations
Zeitschrift fur Physikalische Chemie-International Journal of Research in Physical Chemistry and Chemical Physics. 2017. V.231. N4. P.809-825. DOI: 10.1515/zpch-2016-0822 WOS Scopus РИНЦ ANCAN OpenAlex
Surface Hydroxyl OH Defects of η-Al2O3 and χ-Al2O3 by Solid State NMR, XRD, and DFT Calculations
Zeitschrift fur Physikalische Chemie-International Journal of Research in Physical Chemistry and Chemical Physics. 2017. V.231. N4. P.809-825. DOI: 10.1515/zpch-2016-0822 WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
| Submitted: | Jun 14, 2016 |
| Accepted: | Sep 19, 2016 |
| Published online: | Oct 15, 2016 |
| Published print: | Apr 1, 2017 |
Identifiers:
| Web of science: | WOS:000394164200007 |
| Scopus: | 2-s2.0-85012252951 |
| Elibrary: | 29486125 |
| Chemical Abstracts: | 2017:302065 |
| Chemical Abstracts (print): | 168:292905 |
| OpenAlex: | W2534905848 |