کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1333257 979070 2010 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Origin of the improved photo-catalytic activity of F-doped ZnWO4: A quantum mechanical study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
Origin of the improved photo-catalytic activity of F-doped ZnWO4: A quantum mechanical study
چکیده انگلیسی

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

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Solid State Chemistry - Volume 183, Issue 12, December 2010, Pages 3052–3057
نویسندگان
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