Effect of the Electronic Structures and Photocatalytic Properties of Ag-doped TiO2 Nanotubes
The electronic structures of TiO2 doped with Ag were simulated by using first-principles calculation based on density functional theory (DFT) within the plane augmented wave (PAW) pseudo potentials (PP).And thus the mechanism of improving visible-light photocatalytic activity was explored.The Fermi level (EF) is displaced into the valence band(VB),which makes the band gap narrowed.An independent energy band is introduced above VB and an energy band with the width of 0.9 eV is introduced under the conduction band (CB) which makes the band gap narrowed too.Compared with pure TiO2,the position of EF in rutile TiO2 dropped significantly of Total Density of States (TDOS).New VB and CB were formed by three orbits O-2p,Ti-3d and Ag-4d.Composite TiO2 nanotubes with Ag-doped were synthesized using the alkaline fusion and hydrothermal method under ambient atmosphere.The organization and morphology of the composite Ag-TiO2 nanotubes were characterized.Ag-TiO2 nanotubes from the single anatase phase to the anatase and rutile mixed phase.The results from UV visible absorption spectroscopy show that the red-shift number of light absorption of Ag-doped TiO2 is about 0.2eV,due to the impurity levels which narrow the apparent band gap.The results showed that,due to Ag-doping,facilitated the separation of photo-holes and photo-electrons and enhanced the optical properties.
Ag-doped TiO2 nanotubes first-principles calculation characterization
Jingling Li Wenzhe Chen Bo Wu Shizhen Huang Wei Lin Likun Zhang
College of Material Science and Engineering, Fuzhou University, Fuzhou, 350108, China;Depart. of Env College of Material Science and Engineering, Fuzhou University, Fuzhou, 350108, China Fujian Key Laboratory of Microelectronics & Integrate Circuit, Fuzhou, 350108, China
国际会议
中国微米纳米技术学会第14届学术年会、第3届国际年会暨第6届微米纳米技术“创新与产业化国际研讨与展览会(CSMNT2012 & ICMAN2012)
杭州
英文
1-8
2012-11-04（万方平台首次上网日期，不代表论文的发表时间）