scholarly journals Mechanism of enhancing visible-light photocatalytic activity of BiVO4via hybridization of graphene based on a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (8) ◽  
pp. 4395-4401 ◽  
Author(s):  
Yuxuan Chen ◽  
Xinguo Ma ◽  
Di Li ◽  
Huihu Wang ◽  
Chuyun Huang
Keyword(s):  
Photocatalytic Activity ◽  
Visible Light ◽  
First Principles ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Interface Properties ◽  
First Principle ◽  
Dispersion Correction ◽  
First Principle Calculations ◽  
Visible Light Photocatalytic

The interface properties of the hybrid graphene/BiVO4(001) heterojunction were investigated by first-principle calculations incorporating semiempirical dispersion-correction schemes to describe correctly van der Waals interactions.

Phosphorus-based metal-free Z-scheme 2D van der Waals heterostructures for visible-light photocatalytic water splitting: a first-principles study

2020 ◽  
Vol 22 (17) ◽  
pp. 9250-9256 ◽  
Author(s):  
Junyu Lang ◽  
Yun Hang Hu
Keyword(s):  
Visible Light ◽  
Water Splitting ◽  
Visible Light Irradiation ◽  
First Principles ◽  
Van Der Waals ◽  
Light Irradiation ◽  
Metal Free ◽  
Photocatalytic System ◽  
Vdw Heterostructure ◽  
Visible Light Photocatalytic

BlueP/PN with a 2D van der Waals (vdW) heterostructure was proposed and theoretically investigated to construct a Z-scheme photocatalytic system for water splitting under visible light irradiation.

scholarly journals Impact of edge structures on interfacial interactions and efficient visible-light photocatalytic activity of metal–semiconductor hybrid 2D materials

2020 ◽  
Vol 10 (10) ◽  
pp. 3279-3289 ◽  
Author(s):  
Deobrat Singh ◽  
Pritam Kumar Panda ◽  
Nabil Khossossi ◽  
Yogendra Kumar Mishra ◽  
Abdelmajid Ainane ◽  
...  
Keyword(s):  
Optical Properties ◽  
Photocatalytic Activity ◽  
Visible Light ◽  
First Principles ◽  
2D Materials ◽  
First Principles Calculations ◽  
Interfacial Interactions ◽  
Electronic And Optical Properties ◽  
Visible Light Photocatalytic Activity ◽  
Visible Light Photocatalytic

The present work systematically investigates the structural, electronic, and optical properties of MoS2/Si2BN heterostructures based on first-principles calculations.

scholarly journals Towards high visible light photocatalytic activity in rare earth and N co-doped SrTiO3: a first principles evaluation and prediction

RSC Advances ◽  
2017 ◽  
Vol 7 (27) ◽  
pp. 16282-16289 ◽  
Author(s):  
Chao Zhang ◽  
Nan Jiang ◽  
Shiai Xu ◽  
Zheng Li ◽  
Xingliang Liu ◽  
...  
Keyword(s):  
Photocatalytic Activity ◽  
Rare Earth ◽  
Band Structure ◽  
Visible Light ◽  
Band Gap ◽  
First Principles ◽  
First Principles Calculations ◽  
Visible Light Photocatalytic Activity ◽  
Co Doped ◽  
Visible Light Photocatalytic

The band structure and photocatalytic activity of RE (La, Ce, Pr or Nd) mono-doped and RE–N co-doped SrTiO3 for band gap reduction are studied systematically using first principles calculations.

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