Electronic, optical and photocatalytic behavior of Mn, N doped and co-doped TiO{sub 2}: Experiment and simulation

Journal Article · Tue Mar 15 04:00:00 EDT 2016 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/J.JSSC.2016.01.002· OSTI ID:22577798

Zhao, Ya Fei; Li, Can; Lu, Song; Liu, Ru Xi; Hu, Ji Yuan; Gong, Yin Yan; Niu, Leng Yuan

The crystal phase structure, surface morphology, chemical states and optical properties of Mn, N mono-doped and co-doped TiO{sub 2} nanoparticles were investigated by X-ray powder diffractometry, Raman spectra, scanning electron microscopy, X-ray photoelectron spectroscopy and UV–vis diffuse reflectance spectroscopy. Meanwhile, geometry structures, formation energies, electronic and optical properties of all systems have been also analyzed by density functional theory. The results showed that the band gap values and the carrier mobility in the valence band, conduction band and impurity levels have a synergetic influence on the visible-light absorption and photocatalytic activity of the doped TiO{sub 2}. The number and the carrier mobility of impurity level jointly influence the photocatalytic activity of catalyst under visible-light. Especially, the photocatalytic activity of Mn-2N co-doped TiO{sub 2} beyond three-fold than that of pure TiO{sub 2} under visible-light. - Graphical abstract: The ILs formed by N-2p orbital in N single doped specimen lie above the VB, while the ILs formed by Mn-3d orbital in Mn single doped specimen appear below the CB. However, a large amount of ILs formed by N-2p orbital and Mn-3d orbital in N and Mn codoped specimens. The band gap values and the carrier mobility in the valence band, conduction band and impurity levels have a synergetic influence on the visible-light absorption and photocatalytic activity of the doped TiO{sub 2}. The number and the carrier mobility of impurity level jointly influence the photocatalytic activity of catalyst under visible-light.

• OSTI ID: 22577798
• Journal Information: Journal of Solid State Chemistry, Journal Name: Journal of Solid State Chemistry Vol. 235; ISSN 0022-4596; ISSN JSSCBI
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ABSORPTION
CARRIER MOBILITY
CATALYSTS
CHEMICAL STATE
CRYSTALS
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ELECTRON SCANNING
FORMATION HEAT
NANOPARTICLES
OPTICAL PROPERTIES
PHOTOCATALYSIS
POWDERS
RAMAN SPECTRA
SCANNING ELECTRON MICROSCOPY
SIMULATION
TITANIUM OXIDES
X RADIATION
X-RAY DIFFRACTION
X-RAY PHOTOELECTRON SPECTROSCOPY