Citation: Li Fei, Huang Wen-Hao, Gong Xue-Qing. Unique adsorption behaviors of NO and O₂ at hydrogenated anatase TiO₂(101)[J]. Chinese Chemical Letters, ;2018, 29(6): 765-768. doi: 10.1016/j.cclet.2018.01.014 shu

Unique adsorption behaviors of NO and O₂ at hydrogenated anatase TiO₂(101)

Key Laboratory for Advanced Materials, Centre for Computational Chemistry and Research Institute of Industrial Catalysis, School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China

Corresponding author: Gong Xue-Qing, xgong@ecust.edu.cn
Received Date: 30 November 2017
Revised Date: 25 December 2017
Accepted Date: 8 January 2018
Available Online: 10 June 2018

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Titanium dioxide (TiO₂) is one of the most widely studied transition metal oxides, especially for its unique performances in heterogeneous photocatalysis. Different phases of TiO₂ have been found to exhibit different photo-activities, though the origins are still not fully understood. In this work, we use the density functional theory (DFT) calculations, corrected by on-site Coulomb and long-range dispersion interactions, to study the adsorptions of nitric oxide (NO) and oxygen (O₂) molecules on the clean and hydrogenated anatase TiO₂(101) surfaces. We also compare the detailed calculated results regarding their structural, energetic and electronic properties with those obtained at rutile TiO₂(110). It has been found that the behaviors of the surface localized electrons being transferred from adsorbed H, as well as the adsorption behaviors of NO and O₂ are quite different at the two surfaces, which can be attributed to their characteristic local bonding structures around the surface hydroxyl. These results may also help explain the different photocatalytic activities of these two main facets of anatase and rutile TiO₂.
- Anatase TiO₂(101),
- Rutile TiO₂(110),
- Surface adsorptions,
- Surface hydroxyls,
- Localized electrons,
- Photocatalysis,
- Density functional theory
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沈阳化工大学材料科学与工程学院沈阳 110142

Unique adsorption behaviors of NO and O2 at hydrogenated anatase TiO2(101)

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通讯作者: 陈斌, bchen63@163.com

Unique adsorption behaviors of NO and O₂ at hydrogenated anatase TiO₂(101)