The Microstructure of γ-Alumina

Natalie M. Stuart and Karl Sohlberg
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Natalie M. Stuart: Department of Chemistry, Drexel University, Philadelphia, PA 19104, USA
Karl Sohlberg: Department of Chemistry, Drexel University, Philadelphia, PA 19104, USA

Energies, 2021, vol. 14, issue 20, 1-16

Abstract: Though γ-Al 2 O 3 has played a central role in heterogeneous catalysis for more than two centuries, its microstructure continues to be debated. Specifically, the positions of Al 3+ cations within the crystal lattice have been discussed extensively in the literature. Many authors uphold that the cations primarily occupy spinel sites, while others endorse the occupation of non-spinel sites. The other main point of dispute is whether the structure contains interstitial hydrogen, with some authors supporting a partially hydrated model and others claiming that the structure must be completely dehydrated. The use of different structural models directly affects the predicted geometry of γ-Al 2 O 3 at the surface, which in turn has significant implications for its catalytic utility. A comparison of theoretical data to experimental infrared (IR), X-ray diffraction (XRD), and selected area electron diffraction (SAED) evidence suggests that γ-Al 2 O 3 features cations primarily in spinel positions, while IR and nuclear magnetic resonance (NMR) data indicate that interstitial hydrogen is present within the bulk structure.

Keywords: alumina; materials modeling; DFT; ab initio; surfaces; bulk; spinel (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2021
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