Synthesis, photoelectrochemical properties, and first principles study of n-type CuW1−xMoxO4 electrodes showing enhanced visible light absorption

2013 ◽  
Vol 6 (8) ◽  
pp. 2440 ◽  
Author(s):  
James C. Hill ◽  
Yuan Ping ◽  
Giulia A. Galli ◽  
Kyoung-Shin Choi
Keyword(s):  
Visible Light ◽  
Light Absorption ◽  
First Principles ◽  
Photoelectrochemical Properties ◽  
Visible Light Absorption ◽  
First Principles Study

The origin of the enhanced photocatalytic activity of carbon nitride nanotubes: a first-principles study

2017 ◽  
Vol 5 (10) ◽  
pp. 4827-4834 ◽  
Author(s):  
Qian Gao ◽  
Shuanglin Hu ◽  
Yi Du ◽  
Zhenpeng Hu
Keyword(s):  
Photocatalytic Activity ◽  
Visible Light ◽  
Band Gap ◽  
Light Absorption ◽  
First Principles ◽  
Carbon Nitride ◽  
Oxidative Potential ◽  
Visible Light Absorption ◽  
First Principles Study

Being wrapped into nanotubes benefits both the band gap (visible light absorption) and oxidative potential of g-C3N4.

A computational study on the tunability of woven covalent organic frameworks for photocatalysis

2019 ◽  
Vol 21 (2) ◽  
pp. 546-553 ◽  
Author(s):  
Ke Chen ◽  
Li Yang ◽  
Ziye Wu ◽  
Changlun Chen ◽  
Jun Jiang ◽  
...  
Keyword(s):  
Visible Light ◽  
Metal Ions ◽  
Dihedral Angle ◽  
Light Absorption ◽  
First Principles ◽  
Computational Study ◽  
Central Metal ◽  
First Principles Calculations ◽  
Visible Light Absorption ◽  
Positively Charged

We show that the visible light absorption of COF-505 is tunable via altering central metal ions or the dihedral angle between two adjacent ligand groups by first-principles calculations. We also found that positively charged COF-505 with Pd(ii) exhibits appreciable O–H activation of the adsorbed H2O.

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