Surface Photocatalytic Research of Fe -doped TiO2 (001) Based On the First-principles
Abstract
In this paper, the first-principles based on density functional theory was used 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. Calculation of the band structure and density of states of Fe-doped TiO2 nanoparticles shows that, the surface gap doping is more favorable than the substitution doping to reduce the band gap of TiO2, and when the doping concentration is 6.122%, the maximum reduction of the band gap width is 59.3% higher than that of pure TiO2. According to the comparement of adsorption energy, it works out that the benzene molecule is mainly about horizontal adsorption on the surface of TiO2(001). Within the scope of the study, with the increase of Fe doping concentration, The adsorption energy does not decrease as the band gap, when the Fe atoms doping concentration is 4.167%, the maximum increase of adsorption energy is 63.2%.
- Publication:
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Materials Science and Engineering Conference Series
- Pub Date:
- July 2018
- DOI:
- 10.1088/1757-899X/392/3/032040
- Bibcode:
- 2018MS&E..392c2040J