Speaker
Level for award<br> (Hons, MSc, <br> PhD)?
PhD
Would you like to <br> submit a short paper <br> for the Conference <br> Proceedings (Yes / No)?
No
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>
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.
Main supervisor (name and email)<br>and his / her institution
Prof Phuti Ngoepe, phuti.ngoepe@ul.co.za University of Limpopo
Apply to be<br> considered for a student <br> award (Yes / No)?
Yes
