Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (01): 44-50.doi: 10.3866/PKU.WHXB20122844

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

CO Adsorption and Oxidation on Metal-Doped TiO2 Nanotube Arrays

DONG Hua-Qing, PAN Xi, XIE Qin, MENG Qiang-Qiang, GAO Jian-Rong, WANG Jian-Guo   

  1. College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014, P. R. China
  • Received:2011-09-06 Revised:2011-10-10 Published:2011-12-29
  • Contact: WANG Jian-Guo E-mail:jgw@zjut.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20906081) and Natural Science Foundation of Zhejiang Province, China (R4110345).

Abstract: 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.

Key words: Density functional theory, TiO2 nanotube arrays, CO oxidation

MSC2000: 

  • O641