scholarly journals Two dimensional ZnO/AlN composites used for photocatalytic water-splitting: a hybrid density functional study

RSC Advances ◽  
2019 ◽  
Vol 9 (62) ◽  
pp. 36234-36239 ◽  
Author(s):  
Guangzhao Wang ◽  
Yumo Li ◽  
Ling Zhang ◽  
Junli Chang ◽  
Yadong Li ◽  
...  
Keyword(s):  
Electric Field ◽  
Visible Light ◽  
Water Splitting ◽  
Density Functional ◽  
Band Edge ◽  
Functional Study ◽  
Two Dimensional ◽  
Carrier Recombination ◽  
Photoexcited Carrier ◽  
Hybrid Density Functional

With adapted bandgap for absorbing visible light, suitable band edge positions, and induced electric field inhibiting photoexcited carrier recombination, 2% strained ZnO/AlN composite is a promising water-splitting photocatalyst.

scholarly journals Strain-Tunable Visible-Light-Responsive Photocatalytic Properties of Two-Dimensional CdS/g-C3N4: A Hybrid Density Functional Study

Nanomaterials ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 244 ◽  
Author(s):  
Guangzhao Wang ◽  
Feng Zhou ◽  
Binfang Yuan ◽  
Shuyuan Xiao ◽  
Anlong Kuang ◽  
...  
Keyword(s):  
Visible Light ◽  
Density Functional ◽  
Hydrogen Generation ◽  
Ph Value ◽  
Band Edge ◽  
Functional Study ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Narrow Bandgap ◽  
Hybrid Density Functional

By means of a hybrid density functional, we comprehensively investigate the energetic, electronic, optical properties, and band edge alignments of two-dimensional (2D) CdS/g-C 3 N 4 heterostructures by considering the effect of biaxial strain and pH value, so as to improve the photocatalytic activity. The results reveal that a CdS monolayer weakly contacts with g-C 3 N 4 , forming a type II van der Waals (vdW) heterostructure. The narrow bandgap makes CdS/g-C 3 N 4 suitable for absorbing visible light and the induced built-in electric field between the interface promotes the effective separation of photogenerated carriers. Through applying the biaxial strain, the interface adhesion energy, bandgap, and band edge positions, in contrast with water, redox levels of CdS/g-C 3 N 4 can be obviously adjusted. Especially, the pH of electrolyte also significantly influences the photocatalytic performance of CdS/g-C 3 N 4 . When pH is smaller than 6.5, the band edge alignments of CdS/g-C 3 N 4 are thermodynamically beneficial for oxygen and hydrogen generation. Our findings offer a theoretical basis to develop g-C 3 N 4 -based water-splitting photocatalysts.

A hybrid density functional study on the visible light photocatalytic activity of (Mo,Cr)–N codoped KNbO3

2015 ◽  
Vol 17 (43) ◽  
pp. 28743-28753 ◽  
Author(s):  
Guangzhao Wang ◽  
Hong Chen ◽  
Yang Li ◽  
Anlong Kuang ◽  
Hongkuan Yuan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Photocatalytic Activity ◽  
Visible Light ◽  
Density Functional ◽  
Photocatalytic Performance ◽  
Functional Study ◽  
Redox Level ◽  
Hybrid Density Functional ◽  
Decomposition Of Water ◽  
Visible Light Photocatalytic

To improve the photocatalytic performance of KNbO3 for the decomposition of water into hydrogen and oxygen, the electronic structure of KNbO3 should be modified to have a suitable bandgap with band edge positions straddling the water redox level so as to sufficiently absorb visible light.

scholarly journals On topological materials as photocatalysts for water splitting by visible light

2021 ◽  
Author(s):  
Ahmad Ranjbar ◽  
Hossein Mirhosseini ◽  
Thomas D Küehne
Keyword(s):  
Visible Light ◽  
Water Splitting ◽  
Water Oxidation ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Edge ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Hartree Fock ◽  
Topological Materials

Abstract We performed virtual materials screening to identify promising topological materials for photocatalytic water splitting under visible light irradiation. Topological compounds were screened based on band gap, band edge energy, and thermodynamics stability criteria. In addition, topological types for our final candidates were computed based on electronic structures calculated by means of hybrid density functional theory including exact Hartree-Fock exchange. Our final list contains materials which have band gaps between 1.0 eV and 2.7 eV in addition to band edge energies suitable for water oxidation and reduction. However, the topological types of these compounds calculated with the hybrid functional differ from those reported previously. To that end, we discuss the importance of computational methods for the calculation of atomic and electronic structures in materials screening processes.

scholarly journals Hybrid Density Functional Study on the Photocatalytic Properties of Two-dimensional g-ZnO Based Heterostructures

Nanomaterials ◽  
2018 ◽  
Vol 8 (6) ◽  
pp. 374 ◽  
Author(s):  
Guangzhao Wang ◽  
Dengfeng Li ◽  
Qilong Sun ◽  
Suihu Dang ◽  
Mingmin Zhong ◽  
...  
Keyword(s):  
Density Functional ◽  
Photocatalytic Properties ◽  
Functional Study ◽  
Two Dimensional ◽  
Density Functional Study ◽  
Hybrid Density Functional

Hybrid Density Functional Study on Mono- and Codoped NaNbO3for Visible-Light Photocatalysis

ChemPhysChem ◽  
2016 ◽  
Vol 17 (4) ◽  
pp. 489-499 ◽  
Author(s):  
Guang-Zhao Wang ◽  
Hong Chen ◽  
Gang Wu ◽  
An-Long Kuang ◽  
Hong-Kuang Yuan
Keyword(s):  
Visible Light ◽  
Density Functional ◽  
Functional Study ◽  
Visible Light Photocatalysis ◽  
Density Functional Study ◽  
Hybrid Density Functional

Understanding the mechanism of enhanced charge separation and visible light photocatalytic activity of modified wurtzite ZnO with nanoclusters of ZnS and graphene oxide: from a hybrid density functional study

2017 ◽  
Vol 41 (16) ◽  
pp. 8140-8155 ◽  
Author(s):  
Francis Opoku ◽  
Krishna Kuben Govender ◽  
Cornelia Gertina Catharina Elizabeth van Sittert ◽  
Penny Poomani Govender
Keyword(s):  
Photocatalytic Activity ◽  
Graphene Oxide ◽  
Visible Light ◽  
Charge Separation ◽  
Driving Force ◽  
Density Functional ◽  
Functional Study ◽  
Splitting Water ◽  
Hybrid Density Functional ◽  
Visible Light Photocatalytic

A hybrid ternary ZnS/GO/ZnO(001) system achieved enough driving force for splitting water into H2 gas.

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