7-11 July 2014
Africa/Johannesburg timezone
<a href="http://events.saip.org.za/internalPage.py?pageId=16&confId=34"><font color=#0000ff>SAIP2014 Proceedings published on 17 April 2015</font></a>

Computational study of (110) β-TiO<sub>2</sub>O surface

9 Jul 2014, 17:10
1h 50m
D Ring ground level

D Ring ground level

Board: A.446
Poster Presentation Track A - Division for Physics of Condensed Matter and Materials Poster2

Speaker

Ms Khomotso Maenetja (University Of Limpopo)

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

PhD

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>

The principle simulation is of great importance when it comes to thorough understanding of surface structure and properties of metal oxides. Adsorption of some molecules such as H2O, CO and O2O has been of great interest in the surface study field on metals and metal oxides. We present the results of a density functional theory (DFT) investigation of the surfaces of rutile titanium dioxide, β-TiO2O. Redox properties of (110) surface of rutile TiO2 are being investigated by calculating the relative surface free energy of different compositions as a function of oxygen chemical potential. Oxidation of the surface gives the most stable energy which is also exothermic which implies that the process occurs spontaneously. Reduced surfaces are relatively unstable; they give positive energies (endothermic) which suggests that energy is needed for the process to occur.

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

Yes

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

Prof Phuti Ngoepe, phuti.ngoepe@ul.co.za University of Limpopo

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

No

Primary author

Ms Khomotso Maenetja (University Of Limpopo)

Presentation Materials

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