CO在金属掺杂TiO2纳米管阵列中的吸附及氧化

doi:10.3866/PKU.WHXB20122844

Abstract

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

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

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