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dc.contributor.advisor Ngoepe, P. E. Matshaba, Malili Gideon.
dc.contributor.other Sayle, D. C. 2014-09-01T11:39:31Z 2014-09-01T11:39:31Z 2013
dc.description Thesis (P.hD (Physics)) --University of Limpopo, 2013 en_US
dc.description.abstract Titanium dioxide (TiO2) nanoparticles, nanowires, nanosheets and nanoporous are of great interest in many applications. This is due to inexpensive, safety and rate capability of the material. It has being considered as a replacement of graphite anode material in rechargeable lithium batteries. Much experimental work on pure and lithiated nanostructures of TiO2 has been reported, mostly with regards to their complex microstructures. In this work we employ molecular dynamics (MD) simulation to generate models of TiO2 nano-architectures including: nanosheet, nanoporous, nanosphere and bulk. We have successfully recrystallised all four nanostructures from amorphous precursors; calculated radial distribution functions (RDFs), were used to confirm crystallinity. Configuration energies, calculated as a function of time, were used to monitor the recrystallisation. Calculated X-Ray Diffraction (XRD) spectra, using the model nanostructures, reveal that the nanostructures are polymorphic with TiO2 domains of both rutile and brookite in accord with experiment. Amorphisation and recrystallisation was successful in generating complex microstructures. In particular, bulk and nanoporous structures show zigzag tunnels (indicative of micro-twinning) while nanosphere and nanosheet shows zigzag and straight tunnels in accord with experiment. All model nanostructures of TiO2 were lithiated with different lithium content. RDFs, microstructures, configuration energies, calculated as a function of time and XRDs of all lithiated structures are presented. en_US
dc.description.sponsorship University of Limpopo Research Office,The Royal Institution(Ri),Granfield University,Materials Modelling Centre,UCL,and the CHPC en_US
dc.format.extent xxvii, 196 leaves en_US
dc.language.iso en en_US
dc.publisher University of Limpopo (Turfloop Campus) en_US
dc.relation.requires pdf en_US
dc.subject Atomistic simulation en_US
dc.subject Nanostructural titanium dioxide en_US
dc.subject Lithiation en_US
dc.subject.ddc 669.7233 en_US
dc.subject.lcsh Atomic structure en_US
dc.subject.lcsh Titanium dioxide en_US
dc.subject.lcsh Energy storage -- South Africa en_US
dc.title Atomistic simulation studies of nanostructural titanium dioxide and its lithiation en_US
dc.type Thesis en_US

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