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The adsorption and dissociation of water and hydrogen fluoride over the surfaces of aluminium oxide polymorphs, a density functional theory study

Neville, Jonathan D.A. 2004. The adsorption and dissociation of water and hydrogen fluoride over the surfaces of aluminium oxide polymorphs, a density functional theory study. PhD Thesis, Cardiff University.

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Abstract

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.

Item Type: Thesis (PhD)
Status: Unpublished
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Last Modified: 13 Oct 2014 12:55
URI: http://orca.cf.ac.uk/id/eprint/55517

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