Theoretical Study of the Flame Synthesis of Titanium Dioxide Nanoparticles
Document Type
Oral Presentation
Campus where you would like to present
SURC Ballroom B/C/D
Start Date
21-5-2015
End Date
21-5-2015
Keywords
Flame Synthesis, Density Functional Theory, Titanium Dioxide (TiO2) Nanopartices
Abstract
Titanium dioxide (TiO2) nanoparticles have been used for various applications in our daily lives. For example, TiO2 nanoparticles are used in contaminant remediation, food coloring, coating for polymers, and photocatalysis. Dye-coated TiO2 nanoparticles help convert solar energy into electricity and are, thus, used in solar cells. While TiO2 nanoparticles have so many useful applications, the mechanism of the flame synthesis of TiO2 nanoparticles is not well understood. In this research, we will study the chemical mechanism of the flame synthesis of TiO2 nanoparticles. This mechanism involves various gas-phase and surface reactions between titanium species. Density functional theory methods will be used to model these reactions. In the end, we will be able to propose the mechanism of the flame synthesis of TiO2 nanoparticles through the density functional theory calculations. The ultimate goal is to provide theoretical guidance on the size and surface control of the manufactured TiO2 nanoparticles. The benchmark coupled cluster calculations and 42 different density functional theory (DFT) methods calculations using the 6-311+G(d) basis set have been done in order to obtain reliable data for Ti-O-Cl species. Among the 42 DFT methods, B98 gives the best overall results to predict Ti-O-Cl species energies, geometries and vibrational frequencies.
Recommended Citation
Lam, Kui Ting; DePrekel, Douglas; Ngo, Kevin; Vo, Phu; and Ge, Yingbin, "Theoretical Study of the Flame Synthesis of Titanium Dioxide Nanoparticles" (2015). Symposium Of University Research and Creative Expression (SOURCE). 22.
https://digitalcommons.cwu.edu/source/2015/posters/22
Poster Number
28
Department/Program
Chemistry
Additional Mentoring Department
Chemistry
Theoretical Study of the Flame Synthesis of Titanium Dioxide Nanoparticles
SURC Ballroom B/C/D
Titanium dioxide (TiO2) nanoparticles have been used for various applications in our daily lives. For example, TiO2 nanoparticles are used in contaminant remediation, food coloring, coating for polymers, and photocatalysis. Dye-coated TiO2 nanoparticles help convert solar energy into electricity and are, thus, used in solar cells. While TiO2 nanoparticles have so many useful applications, the mechanism of the flame synthesis of TiO2 nanoparticles is not well understood. In this research, we will study the chemical mechanism of the flame synthesis of TiO2 nanoparticles. This mechanism involves various gas-phase and surface reactions between titanium species. Density functional theory methods will be used to model these reactions. In the end, we will be able to propose the mechanism of the flame synthesis of TiO2 nanoparticles through the density functional theory calculations. The ultimate goal is to provide theoretical guidance on the size and surface control of the manufactured TiO2 nanoparticles. The benchmark coupled cluster calculations and 42 different density functional theory (DFT) methods calculations using the 6-311+G(d) basis set have been done in order to obtain reliable data for Ti-O-Cl species. Among the 42 DFT methods, B98 gives the best overall results to predict Ti-O-Cl species energies, geometries and vibrational frequencies.
Faculty Mentor(s)
Yingbin Ge