4-8 July 2016
Kramer Law building
Africa/Johannesburg timezone
The Proceedings of SAIP2016 published on 24 December 2017
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Computational study of TiO2 polymorphs as an anode material for energy storage devices

Presented by Mr. Mulatedzi GANDAMIPFA on 5 Jul 2016 from 15:00 to 15:20
Type: Oral Presentation
Track: Track G - Theoretical and Computational Physics


Energy production and storage plays an important role concerning our daily life, e.g. electronic devices. The increasing demand for powering systems of portable electronic devices and zero-emission vehicles stimulates research towards high energy and high voltage systems is a challenge. In lithium-ion battery, graphite is a widely used anode material, but it has some disadvantages as compare to anatase TiO<sub>2</sub> nanotube anode such as electrical disconnection, structural deformation, and initial loss of capacity. Given these exciting properties, it becomes necessary not only to synthesize such solid-state and molecular systems but also to model their properties at an appropriate size and time scale. In this work we have predicted the structural parameters for TiO<sub>2</sub> polymorphs and these parameters were found to be in agreement with an experimental data. We also calculated the band gap energies, predicted band structures and density of states for these polymorphs in an effort to validate the DFTB+ potentials. The geometry optimizations were performed using DFTB+ potentials that we derived. Moreover, these properties will determine which TiO<sub>2</sub> polymorph can be used as an anode material in future storage devices.






Phuti Ngoepe Phuti.Ngoepe@ul.ac.za University of Limpopo






Location: Kramer Law building
Address: UCT Middle Campus Cape Town
Room: 4A

Primary authors