A Density Functional Theory Study of the Cu2ZnSnS4 Monolayer as a Photo-electrointegrated Catalyst for Water Splitting and Hydrogen Evolution

2020 ◽  
Vol 124 (22) ◽  
pp. 11922-11929 ◽  
Author(s):  
Ruifen Zhang ◽  
Xin Wen ◽  
Fen Xu ◽  
Qiubo Zhang ◽  
Lixian Sun
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Evolution ◽  
Water Splitting ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

N-Promoted Ru1/TiO2 single-atom catalysts for photocatalytic water splitting for hydrogen production: a density functional theory study

2020 ◽  
Vol 22 (20) ◽  
pp. 11392-11399 ◽  
Author(s):  
Zhibo Luo ◽  
Zhijie Wang ◽  
Jia Li ◽  
Kang Yang ◽  
Gang Zhou
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Production ◽  
Hydrogen Evolution ◽  
Water Splitting ◽  
Active Sites ◽  
Density Functional ◽  
Catalyst System ◽  
Single Atom ◽  
Density Functional Theory Study ◽  
Functional Theory

In our Ru1–N1/TiO2 single-atom catalyst system, isolated Ru1 atoms act as active sites for the reduction of protons, and the TiO2 support offers the photogenerated carriers, allowing for a hydrogen evolution activity comparable to that of Pd.

Why does F-doping enhance the photocatalytic water-splitting performance of mBiVO4? – a density functional theory study

2017 ◽  
Vol 41 (3) ◽  
pp. 1094-1102 ◽  
Author(s):  
Lili Wen ◽  
Kaining Ding ◽  
Shuping Huang ◽  
Yongfan Zhang ◽  
Yi Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Water Splitting ◽  
Oxygen Evolution ◽  
Density Functional ◽  
Photocatalytic Performance ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Photocatalytic Water Splitting ◽  
Promising Strategy

F-Doping can be a promising strategy to modify the photocatalytic performance of mBiVO4 for hydrogen and oxygen evolution from water.

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