Journal article
Atomic scale mechanism of the transformation of gamma-alumina to theta-alumina
Physical review letters, v 89(23), pp 235501-235501
02 Dec 2002
PMID: 12485016
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
gamma-alumina is known to transform to theta-alumina and finally to alpha-alumina upon thermal treatment with a catastrophic loss of porosity and catalytic activity. First-principles calculations were performed to investigate the atomic scale mechanism of the gamma- to theta-alumina transformation. The transformation pathways between the two different forms have been mapped out and identified as a sequence of Al cation migrations. Different possible Al migration paths may be responsible for the experimentally observed formation of domains and twins in theta-alumina. The estimated temperature dependence of the conversion rate is in excellent agreement with the experimental transformation temperature.
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Details
- Title
- Atomic scale mechanism of the transformation of gamma-alumina to theta-alumina
- Creators
- Shu-Hui CaiSergey N Rashkeev - Vanderbilt UniversitySokrates T Pantelides - Vanderbilt UniversityKarl Sohlberg - Drexel UniversityOak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Details
- Physical review letters, v 89(23), pp 235501-235501
- Publisher
- Cold Spring Harbor Press
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemistry
- Web of Science ID
- WOS:000179362700028
- Scopus ID
- 2-s2.0-85038279236
- Other Identifier
- 991019169638204721
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- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Physics, Multidisciplinary