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

被引：16

作者：

Khabibulin, Dzhalil F. ^{[1
,2
]}

Papulovskiy, Evgeniy ^{[1
,2
]}

Andreev, Andrey S. ^{[1
,2
]}

Shubin, Aleksandr A. ^{[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
]}

机构：

[1] Russian Acad Sci, Boreskov Inst Catalysis, Siberian Branch, Pr Lavrentieva 5, Novosibirsk 630090, Russia

[2] Novosibirsk State Univ, Pirogova 2, Novosibirsk 630090, Russia

来源：

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS | 2017年 / 231卷 / 04期

基金：

俄罗斯科学基金会;

关键词：

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

D O I：

10.1515/zpch-2016-0822

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

For the first time, the detailed structure of chi-Al2O3 and eta-Al2O3 surface has been established by implementing the NMR crystallography approach. The surface of eta-Al2O3 has been demonstrated to be formed primarily by the (111) facets, while the chi-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 chi-Al2O3 is a result of more junctions in the case of its more mosaic structure compared to eta-Al2O3.

引用

页码：809 / 825

页数：17

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