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论文《Effect of Compensated Codoping on the Photoelectrochemical Properties of Anatase TiO2 Photocatalyst》

作者:伍莹时间:2012-03-29点击数:编辑:操佳林

《Effect of Compensated Codoping on the Photoelectrochemical Properties of Anatase TiO2 Photocatalyst》是伍莹发表的一篇学术论文。它发表在权威期刊《The Journal of Physical Chemistry C》,期刊号2011-02750 29-May-2011。

论文摘要:An effective codoping approach is described to modify the photoelectrochemical properties of anatase TiO2 by doping with nonmetals (N or C) and transition metals (Nb or Ta) impurities. Here, compensated and noncompensated codoped TiO2 systems are constructed with different proportions and dopant species, and then their dopant formation energies and electronic properties are performed to study the stability and visible-light photoactivity by first-principles density functional theory incorporating the LDA+U formalism, respectively. The calculated results demonstrate that the codoping with transition metals facilitates the enhancement of the concentration of p-type dopants (N and C) in host lattice. Especially, both 1:2 compensated Nb/C/Nb and Ta/C/Ta codoping not only reduce the energy gap to enhance the optical absorption and eliminate the local trapping to improve carrier mobility and conversion efficiency, but also don’t lower the reduction potential of the conduction band edge. Our designated strategies of codoped anatase TiO2 simultaneously meet the criteria for water splitting. It should be pointed out that to be successful, the proper proportion of transition mental and nonmetal impurities in host lattice should be controlled, so that reasonable photoelectrochemical properties can be achieved.

论文原文:《Effect of Compensated Codoping on the Photoelectrochemical Properties of Anatase TiO2 Photocatalyst》

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