Surface Hydroxyl OH Defects of η-Al2O3 and χ-Al2O3 by Solid State NMR, XRD, and DFT Calculations | Sciact - CRIS-система Института катализа

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

Журнал

Zeitschrift fur Physikalische Chemie-International Journal of Research in Physical Chemistry and Chemical Physics
ISSN: 0942-9352 , E-ISSN: 2196-7156

Вых. Данные

Год: 2017, Том: 231, Номер: 4, Страницы: 809-825 Страниц : 17 DOI: 10.1515/zpch-2016-0822

Ключевые слова

DFT GIPAW, solid-state NMR, surface OH-groups, transitional aluminas

Авторы

Khabibulin Dzhalil F. ^1,2 , Papulovskiy Evgeniy ^1,2 , Andreev Andrey S. ^1,2 , Shubin Aleksandr А. ^1,2 , Volodin Alexander M. ¹ , Zenkovets Galina A. ^1,2 , Yatsenko Dmitriy A. ^1,2 , Tsybulya Sergey V. ^1,2 , Lapina Olga B. ^1,2

Организации

1	Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, pr. Lavrentieva, 5, 630090 Novosibirsk, Russia
2	Novosibirsk State University, Pirogova, 2, 630090 Novosibirsk, Russia

Информация о финансировании (1)

Российский научный фонд

14-23-00037

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

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 CAPlusCA OpenAlex

Поступила в редакцию:	14 июн. 2016 г.
Принята к публикации:	19 сент. 2016 г.
Опубликована online:	15 окт. 2016 г.
Опубликована в печати:	1 апр. 2017 г.

Web of science:	WOS:000394164200007
Scopus:	2-s2.0-85012252951
РИНЦ:	29486125
Chemical Abstracts:	2017:302065
Chemical Abstracts (print):	168:292905
OpenAlex:	W2534905848

БД	Цитирований
Web of science	14
Scopus	16
РИНЦ	10
OpenAlex	15