Origin of the Enhanced Visible-Light Absorption in N-Doped Bulk Anatase TiO2 from First-Principles Calculations

2011 ◽  
Vol 115 (39) ◽  
pp. 19394-19404 ◽  
Author(s):  
M. Harb ◽  
P. Sautet ◽  
P. Raybaud
Keyword(s):  
Visible Light ◽  
Light Absorption ◽  
First Principles ◽  
Anatase Tio2 ◽  
First Principles Calculations ◽  
Visible Light Absorption

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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