Citation: DONG Hua-Qing, PAN Xi, XIE Qin, MENG Qiang-Qiang, GAO Jian-Rong, WANG Jian-Guo. CO Adsorption and Oxidation on Metal-Doped TiO₂ Nanotube Arrays[J]. Acta Physico-Chimica Sinica, ;2012, 28(01): 44-50. doi: 10.3866/PKU.WHXB20122844 shu

CO Adsorption and Oxidation on Metal-Doped TiO₂ Nanotube Arrays

1.
College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014, P. R. China

Received Date: 6 September 2011
Available Online: 28 October 2011
Fund Project: 国家自然科学基金(20906081) (20906081)浙江省自然科学基金(R4110345)资助项目 (R4110345)

Density functional theory (DFT) calculations were used to investigate the structural and electronic properties of V-, Cr-, Pd-, Pt-, and Au-doped titania nanotube arrays (TNTAs) where Ti was replaced by dopants. The adsorption of CO and the formation of CO₂ on these various nanotube arrays were also studied in detail. We found that CO physisorbed weakly inside the TNTAs and CO was oxidized by lattice oxygen to form CO₂ by the redox mechanism. This may thus be attributed to the unique confinement effect and to different metal doping. All the metal doped systems except the Cr-TNTAs showed a lower activation energy barrier than the undoped TNTAs, indicating that proper metal dopants can promote CO oxidation. The reaction on the Pd- or Au-doped TNTAs had the lowest barrier. Therefore, we found that Pd- or Au-doped TNTAs led to enhanced catalytic activity for CO oxidation at low temperatures.
- Density functional theory,
- TiO₂ nanotube arrays,
- CO oxidation
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沈阳化工大学材料科学与工程学院沈阳 110142

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CO Adsorption and Oxidation on Metal-Doped TiO₂ Nanotube Arrays