Computational study of (110) β-TiO2O surface
Presented by Ms. Khomotso MAENETJA on 9 Jul 2014 from 17:10 to 19:00
Type: Poster Presentation
Track: Track A - Division for Physics of Condensed Matter and Materials
Board #: A.446
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 H<sub>2</sub>O, CO and O<sub>2</sub>O 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-TiO<sub>2</sub>O. Redox properties of (110) surface of rutile TiO<sub>2</sub> 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.
Prof Phuti Ngoepe, email@example.com University of Limpopo