| dc.description.abstract | Titanium oxide, TiO2, also known as titania is an inorganic compound with the chemical formula TiO2, white in color, water insoluble with a melting point of about 1843oC, density of 4.23g/cm³, boiling point of 2992oC, molar mass of 79.866 g/mol, chemically stable and highly versatile.
The world health organization has come to a conclusion that multiple people in the world don’t have safe water for drinking and other uses so they’ve found need to provide a cheaper way of providing water to people, and titanium would be a better option due to its abundance and its ability to be applied in processes such as photocatalytic treatment of water, but its large band gap has limited its efficiency in this process and thus various studies have been made to understand its band structure so as to find a way of reducing its band gap so as to improve its efficiency.
In this study I’ll aim at obtaining the structural properties of titanium oxide that partially enable it to ably operate in the photocatalytic treatment of water and photovoltaics through the determination of its lattice constants, lattice structure that is bond angles, its constituent components, its bond angles, bond length through use of various automatic software such as Xcrysden, Xmgrace among others.
In this study we’ll be able to show how total energy varies with various parameters such lattice constants, plane wave cutoff and the K-points also known Brillouin sampling.
In this study I employed the density functional theory DFT which is a computational tool that is essential in analyzing and predicting the properties of metals. DFT is built on the Kohn Shann theory. | en_US |
