Hybrid density functional studies for the effect of oxygen vacancy on the visible light photocatalytic activity in M (M=Li, Na, K, Rb, Cs)-doped α-Bi2O3

2020 ◽  
Vol 146 ◽  
pp. 109581
Author(s):  
Zhi-Xi Li ◽  
Guang-Qiang He ◽  
Bo Kong ◽  
Ti-Xian Zeng ◽  
Jihua Zhang
Keyword(s):  
Photocatalytic Activity ◽  
Oxygen Vacancy ◽  
Visible Light ◽  
Density Functional ◽  
Visible Light Photocatalytic Activity ◽  
Functional Studies ◽  
Effect Of Oxygen ◽  
Hybrid Density Functional ◽  
Visible Light Photocatalytic

Motivating visible light photocatalytic activity of ultrathin Bi2O2(OH)xCl2−x solid solution with exposed {001} facets by the co-effect of oxygen vacancy and OH replacement

Nanoscale ◽  
2018 ◽  
Vol 10 (32) ◽  
pp. 15294-15302 ◽  
Author(s):  
Xiaoyong Wu ◽  
Kaiqi Li ◽  
Yuan Li ◽  
Gaoke Zhang
Keyword(s):  
Solid Solution ◽  
Photocatalytic Activity ◽  
Oxygen Vacancy ◽  
Visible Light ◽  
Visible Light Photocatalytic Activity ◽  
Effect Of Oxygen ◽  
Visible Light Photocatalytic

The visible light photocatalytic activity of an ultrathin Bi2O2(OH)xCl2−x solid solution with an exposed {001} facet was boosted by adjusting the concentrations of oxygen vacancy and OH in it.

A hybrid density functional study on the visible light photocatalytic activity of (Mo,Cr)–N codoped KNbO3

2015 ◽  
Vol 17 (43) ◽  
pp. 28743-28753 ◽  
Author(s):  
Guangzhao Wang ◽  
Hong Chen ◽  
Yang Li ◽  
Anlong Kuang ◽  
Hongkuan Yuan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Photocatalytic Activity ◽  
Visible Light ◽  
Density Functional ◽  
Photocatalytic Performance ◽  
Functional Study ◽  
Redox Level ◽  
Hybrid Density Functional ◽  
Decomposition Of Water ◽  
Visible Light Photocatalytic

To improve the photocatalytic performance of KNbO3 for the decomposition of water into hydrogen and oxygen, the electronic structure of KNbO3 should be modified to have a suitable bandgap with band edge positions straddling the water redox level so as to sufficiently absorb visible light.

scholarly journals Origin of Visible Light Photocatalytic Activity of Ag3AsO4from First-Principles Calculation

2014 ◽  
Vol 2014 ◽  
pp. 1-5 ◽  
Author(s):  
Yan Gong ◽  
Hongtao Yu ◽  
Xie Quan
Keyword(s):  
Photocatalytic Activity ◽  
Visible Light ◽  
Density Functional ◽  
Photocatalytic Performance ◽  
Density Functional Method ◽  
Functional Method ◽  
First Principles Calculation ◽  
Visible Light Photocatalytic Activity ◽  
Valence Bands ◽  
Visible Light Photocatalytic

Recently a novel sliver oxide Ag3AsO4has been found to be an excellent photocatalyst with strong oxidation capability for pollutant degradation under visible light. But the origin of its high visible light photocatalytic activity was unclear which hindered further research of Ag3AsO4. For clarifying that, the electronic structure and optical properties of Ag3AsO4have been analyzed by the hybrid density functional method. The results reveal that the Ag3AsO4presents a narrow band gap with strong oxidation ability of the valence bands maximum edge and the highly delocalized charge distribution of the conduction bands minimum is beneficial for the carriers transfer to surface to participate in the photocatalytic reaction. These results provide clear explanations of the excellent visible light photocatalytic performance of the Ag3AsO4from microscopic aspect. And it is significant to design novel materials with high photocatalytic performance.

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