4-8 July 2016
Kramer Law building
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=10&confId=86">The Proceedings of SAIP2016</a> published on 24 December 2017

Computational study of TiO<sub>2</sub> polymorphs as an anode material for energy storage devices

5 Jul 2016, 15:00
20m
4A (Kramer Law building)

4A

Kramer Law building

UCT Middle Campus Cape Town
Oral Presentation Track G - Theoretical and Computational Physics Theoretical and Computational Physics (1)

Speaker

Mr Mulatedzi Gandamipfa (University of Limpopo)

Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?

Yes

Level for award<br>&nbsp;(Hons, MSc, <br> &nbsp; PhD, N/A)?

PhD

Main supervisor (name and email)<br>and his / her institution

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

Apply to be<br> considered for a student <br> &nbsp; award (Yes / No)?

Yes

Please indicate whether<br>this abstract may be<br>published online<br>(Yes / No)

Yes

Abstract content <br> &nbsp; (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.

Primary author

Mr Mulatedzi Gandamipfa (University of Limpopo)

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