研究目的
To study the Fe/TiO2(001) band gap width and adsorption energy of C6H6 molecules at different positions on the surface of the molecule with different doping methods and different Fe content.
研究成果
The study concludes that surface gap doping is more favorable than substitution doping to reduce the band gap of TiO2. The adsorption of benzene molecules on the surface of Fe/TiO2 (001) is mainly horizontal, and the adsorption energy is highest when the doping concentration is 4.167%.
研究不足
The study is limited to theoretical calculations and does not include experimental validation. The GGA method used has inherent shortcomings that may affect the accuracy of the band gap calculations.
1：Experimental Design and Method Selection:
The first-principles method based on density functional theory was used to study the Fe/TiO2(001) band gap width and adsorption energy of C6H6 molecules.
2：Sample Selection and Data Sources:
The study focused on Fe-doped TiO2 nanoparticles.
3：List of Experimental Equipment and Materials:
VASP software package based on plane wave density functional theory was used.
4：Experimental Procedures and Operational Workflow:
The surface gap doping, Fe substitution Ti doping, and Fe substitution O doping were designed. The adsorption energy was calculated using the formula provided.
5：Data Analysis Methods:
The band structure and density of states of Fe-doped TiO2 nanoparticles were calculated and analyzed.
独家科研数据包，助您复现前沿成果，加速创新突破
获取完整内容
