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Title: The adsorption and dissociation of water and HF over the surfaces of aluminium oxide polymorphs, a density functional theory study
Author: Neville, Jonathan D. A.
ISNI:       0000 0004 2750 6351
Awarding Body: Cardiff University
Current Institution: Cardiff University
Date of Award: 2004
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Quantum mechanical approaches to selecting the most accurate method of calculation for the bulk structure of alpha-alumina. The aluminium terminated {0001} surface is then fully analysed, followed by the hydroxylated {0001} alpha-alumina surface, formed by the Dissociative chemisorption of water. This is then followed by the energetically favourable chemisorption of hydrogen fluoride onto the clean {0001} alpha-alumina surface in a 1-2 mode via the Al-F and O-H interactions and the molecular physisorption of water onto the {0001} alpha-alumina surface. These density functional theory results are completed by the simulations of the stable surfaces of beta-alumina, the investigation into the hydroxylated {101} beta-alumina surface and the beta-AlF 3 {100} surface.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available