First-Principle Calculation of the Co Doped Anatase TiO₂

Abstract:

Using first-principle calculations based on density function theory (DFT), the geometry , band structure and electronic density of states of Co-doped anatase titanium dioxide (Co/TiO₂) have been studied at plane wave ultra-soft pseudo-potential (PWPP). The states of the valence bands and conduction bands of pure and Co doped TiO₂ with anatase structure were calculated. The density of states of pure anataseTiO₂ and Co-doped TiO₂ is analyzed in detail based on the calculations using the first-principles. From the calculated results, the band gaps of anataseTiO₂ and Co doped TiO₂ are about 2.15 and 0.78eV, respectively. It shows that Co doped anatase titanium dioxide may lead to the narrowing of the band gap in Co/TiO₂. The Co doped anataseTiO₂ could be a potential candidate for photocatalyst because it can enhance the photocatalytic activity of anatase TiO₂.

• Periodical: Key Engineering Materials (Volumes 562-565)
• Pages: 1161-1165
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.562-565.1161
• Online since: July 2013
• Authors: Xin Pei Yan, Lan Fang Yao, Xiong Tang
• Keywords: Anatase TiO₂, Co-Doped, First-Principle, Photocatalytic Oxidation

References

[1] Renhui Zhang, QingWang, JunLiang, Optical properties of N and transition metal R(R=V, Cr, Mn, Fe, Co, Ni, Cu,and Zn) codoped anatase TiO2, Physica B, J. 407(2012) 2709–2715.

DOI: 10.1016/j.physb.2012.03.068

[2] Xiaojie Yao, First principles study on doped anatase titania, .D. Dalian University of Technology, 2011.

[3] Song Lin-yun, WU Yu-cheng, LIU Xiao-lu, LU Xiang-fen, Preparation and Photocatalytic Activity of Co-doped TiO2 Nano-particles, J. The Chinese Journal of Process Engineering, Vol.8 No1 (2008)167-171.

[4] Shigenori Matsushima, Kenji Takehara, Hirokazu Yamane, First-principles energy band calculation for undoped and S-doped TiO2 with anatase structure, J. Journal of Physics and Chemistry of Solids 68 (2007) 206–210

DOI: 10.1016/j.jpcs.2006.10.011