First-principle study on the photocatalystic properties of tungsten doped monoclinic bivo4crystallites
【摘要】：In this paper,the photocatalytic properties of W-doped monoclinic BiVO_4 were studied by CASTEP of MS-5.5 software under PWPP based on density function theory(DFT).The results showed that the band gap narrowed and the absorption edge red shifted after 5d atomic orbit of W mixing into the valence band of BiVO_4 crystallites,which could effectively improve the photocatalytic activity of BiVO_4crystallites.The calculated results also implied that the photocatalytic properties of monoclinic BiVO_4crystallites could be improved bydoping the transition metal with 5d4 orbital.
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