Abstract
Adsorbed metal atoms and metal doping onto TiO2 can effectively enhance the optical and photocatalytic activity of photocatalytic efficiency of titanium dioxide (TiO2), favoring the extension of its optical absorption spectrum and the efficiency of hydrogen generation. To investigate the possible mechanism causing potential improvement of photocatalytic activity, the electronic and optical properties of the anatase TiO2(101) plane with different adsorbed metal atom have been theoretically calculated through density functional theory (DFT) method. Adsorption of Pd and Ru atoms increases the delocalization of the density of states, with an impurity state near the Fermi level. Moreover, the investigated adsorbed metal atoms (Mo, Pd, Ru, Rh) narrow the band gap of anatase TiO2, thus enhancing the probability of photoactivation by visible light. The orbital hybridization of the d orbit from the adsorbed metal atom and the p orbit from the O of the defect site increases the Schottky barrier of the electronic structure.
Highlights
Concerning global energy and environmental issues, the development of technologies for environmental pollution control and clean and efficient energy is very important
In order to achieve this target, numerous attempts have been made with respect to modifying the energy band and structure of TiO2, such as ion doping or metal adsorption, semiconductor coupling, dye sensitization, etc. [10,11,12,13,14]
All calculations were based on density functional theory (DFT) with the exchange-correlation functional at the generalized gradient approximation (GGA) level parametrized by Perdew, Burke, and Ernzerh (PBE) [28], as implemented in the Cambridge Serial Total Energy Package (CASTEP) codes [16], combined with ultrasoft pseudopotentials (USPP) [29]
Summary
Concerning global energy and environmental issues, the development of technologies for environmental pollution control and clean and efficient energy is very important. As a wide band-gap semiconductor (3.2 eV for anatase and 3.0 eV for rutile), TiO2 can only absorb ultraviolet (UV) radiation, which amounts to about 5% of the solar energy [9]. To overcome these shortcomings, it is critical to reduce the band gap of semiconductors, such as TiO2 , so that the absorption properties might match well with the solar spectra. In order to achieve this target, numerous attempts have been made with respect to modifying the energy band and structure of TiO2 , such as ion doping or metal adsorption, semiconductor coupling, dye sensitization, etc. Metal adsorption or ion doping is the most direct and efficacious method
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