Title

Theoretical Study of the Flame Synthesis of Titanium Dioxide Nanoparticles

Document Type

Oral Presentation

Location

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.

Poster Number

28

Faculty Mentor(s)

Yingbin Ge

Department/Program

Chemistry

Additional Mentoring Department

Chemistry

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May 21st, 8:30 AM May 21st, 11:00 AM

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.