Speaker
Level for award<br> (Hons, MSc, <br> PhD, N/A)?
PhD
Apply to be<br> considered for a student <br> award (Yes / No)?
Yes
Please indicate whether<br>this abstract may be<br>published online<br>(Yes / No)
Yes
Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?
Yes
Abstract content <br> (Max 300 words)<br><a href="http://events.saip.org.za/getFile.py/access?resId=0&materialId=0&confId=34" target="_blank">Formatting &<br>Special chars</a>
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 TiO2 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 TiO2 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 TiO2 polymorph can be used as an anode material in future storage devices.
Main supervisor (name and email)<br>and his / her institution
Phuti Ngoepe
Phuti.Ngoepe@ul.ac.za
University of Limpopo
