Acta Optica Sinica, Volume. 42, Issue 22, 2202001(2022)
Microscopic Mechanism of Hydrogen Adsorption on Rutile Titanium Dioxide Surface and Its Optical Properties
This paper studies the microscopic mechanisms of H2 adsorption on the rutile TiO2 (110) surface by the first-principle plane-wave ultrasoft pseudopotential method based on density functional theory. The changes in the adsorption energy, density of states, distribution of charges, and optical properties on the TiO2 surface are calculated. The experimental results indicate that the rutile TiO2 (110) surfaces doped with C, Mo, and C-Mo separately can easily adsorb H2 in the way of chemical adsorption. After doping, the impurity level formed in the forbidden band can induce the separation of photogenerated electrons and holes. This provides a "step" for electron transitions in the forbidden band and improves the optical properties of the TiO2 surface. In the visible light range of 380-780 nm, the optical performance of C-Mo co-doping,Mo doping, and C doping materials decreases in turn. The absorption coefficient and reflectance peak of the TiO2 surface doped with C-Mo are increased by about 5 times and 6 times, respectively, compared with those of the undoped one. This study deepens the understanding of the microscopic mechanism of H2 adsorption on the TiO2 surface and improves the optical properties of the material by using the doping method, which provides theoretical support for the application of TiO2 in hydrogen sensors.
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Yajie Huo, Lei Luo, Yuanxia Yue, Hongqiang Zhu. Microscopic Mechanism of Hydrogen Adsorption on Rutile Titanium Dioxide Surface and Its Optical Properties[J]. Acta Optica Sinica, 2022, 42(22): 2202001
Category: Atomic and Molecular Physics
Received: Mar. 22, 2022
Accepted: May. 23, 2022
Published Online: Nov. 7, 2022
The Author Email: Zhu Hongqiang (20132013@cqnu.edu.cn)