کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1333257 | 979070 | 2010 | 6 صفحه PDF | دانلود رایگان |
Two different mechanisms for improving photo-catalytic activity in different types of F-doped ZnWO4 are tentatively proposed, based on density function theory calculations. When the lattice O atom is substituted by one F atom, our calculations show that a reduced W5+ center adjacent to the doped F atom will act as a trap for the photo-induced electron, and will thus result in a reduction of electron–hole recombination and improvement of the photo-catalytic activity. For the interstitial F-doped model, partial F 2p states mixing with O 2p states localize above the top of the valence band and act as the frontier orbital level. Electronic transitions from these localized states induce a red shift of about 54 nm of the optical absorption edge. This work shows that F-doped ZnWO4 will be a promising photo-catalyst with favorable photo-catalytic activity in the UV region.
Graphical AbstractDFT calculations are used to investigate the origin of the improved photo-activity of monoclinic ZnWO4 induced by the substituted and interstitial F-doping. Two possible mechanisms are tentatively put forward according to the F-doping types.Figure optionsDownload as PowerPoint slide
Journal: Journal of Solid State Chemistry - Volume 183, Issue 12, December 2010, Pages 3052–3057