Electronic Structure and Visible-Light Absorption of Transition Metals (TM=Cr, Mn, Fe, Co) and Zn-Codoped SrTiO 3 : a First-Principles Study

2018 ◽  
Vol 35 (1) ◽  
pp. 017101 ◽  
Author(s):  
Yue-Qin Wang ◽  
Yin Liu ◽  
Ming-Xu Zhang ◽  
Fan-Fei Min
2017 ◽  
Vol 5 (10) ◽  
pp. 4827-4834 ◽  
Author(s):  
Qian Gao ◽  
Shuanglin Hu ◽  
Yi Du ◽  
Zhenpeng Hu

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


2015 ◽  
Vol 1806 ◽  
pp. 19-24 ◽  
Author(s):  
John E. Mathis

ABSTRACTThere is great interest in improving TiO2’s photocatalytic activity in the visible portion of electromagnetic spectrum. Recent work has shown that co-doping mesoporous TiO2 microparticles with a transition metal and nitrogen, hereby designated as (M,N) TiO2, significantly increases its visible light absorption. However, the hydrothermal method used to produce the microparticles creates a wide distribution in the size of the microparticles, which could affect the absorption properties. Recently, it has become possible to produce monodisperse, mesoporous TiO2 microparticles with engineered sizes using a hybrid sol-gel/hydrothermal technique. Further, it has also been shown that the size of monodisperse TiO2 microparticles affects the the photocatalytic activity.This study investigated whether using mondodisperse (M,N) TiO2 microparticles would further increase visible-light absorption for (M,N)TiO2. The first-row transition metals chosen for this study - Mn, Fe, Co, Ni, and Cu – have been characterized in the earlier (M,N) TiO2 UV-vis study, which was used as a baseline. The doping levels of the transition metals samples were set at the 2.5 percent level previously shown to be optimum for photocatalytic activity.


2019 ◽  
Vol 21 (2) ◽  
pp. 546-553 ◽  
Author(s):  
Ke Chen ◽  
Li Yang ◽  
Ziye Wu ◽  
Changlun Chen ◽  
Jun Jiang ◽  
...  

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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