Organic Dye Molecules Sensitization-Enhanced Photocatalytic Water-Splitting Activity of MoS2 from First-Principles Calculations

2020 ◽  
Vol 124 (12) ◽  
pp. 6580-6587 ◽  
Author(s):  
Jing Pan ◽  
Xiaodong Shao ◽  
Xiaoyong Xu ◽  
Jiansheng Zhong ◽  
Jingguo Hu ◽  
...  
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
Organic Dye ◽  
First Principles Calculations ◽  
Dye Molecules ◽  
Photocatalytic Water Splitting

scholarly journals Computational Study of Novel Semiconducting Sc2CT2 (T = F, Cl, Br) MXenes for Visible-Light Photocatalytic Water Splitting

Materials ◽  
2021 ◽  
Vol 14 (16) ◽  
pp. 4739
Author(s):  
Shaoying Guo ◽  
Hao Lin ◽  
Jiapeng Hu ◽  
Zhongliang Su ◽  
Yinggan Zhang
Keyword(s):  
Visible Light ◽  
Water Splitting ◽  
First Principles ◽  
Computational Study ◽  
Redox Potentials ◽  
First Principles Calculations ◽  
New Materials ◽  
Photocatalytic Water Splitting ◽  
Optical Absorbance ◽  
Light Region

Seeking candidate photocatalysts for photocatalytic water splitting, via visible light, is of great interest and importance. In this study, we have comprehensively explored the crystal structures, electronic properties, and optical absorbance of two-dimensional (2D) Sc2CT2 (T = F, Cl, Br) MXenes and their corresponding photocatalytic water splitting, under the visible-light region, by first-principles calculations. Herein, we have proposed that 2D Sc2CT2 MXenes can be fabricated from their layered bulk compounds, alternatively to the traditional chemical etching method. Creatively, we proposed Sc2CT2 (T = F, Br) as new materials; the band edge alignments of Sc2CF2 can be tuned to meet the water redox potentials at pH = 8.0. It is highlighted that Sc2CF2 shows outstanding optical spectra harvested under visible-light wavelength regions, and efficient separation of photo-induced electrons and holes in different zones. These present results provide eloquent evidence and open a new door on the photocatalysis applications of such novel semiconducting MXenes.

Landscape of DNA-like inorganic metal free double helical semiconductors and potential applications in photocatalytic water splitting

2017 ◽  
Vol 5 (18) ◽  
pp. 8484-8492 ◽  
Author(s):  
Xinru Li ◽  
Ying Dai ◽  
Yandong Ma ◽  
Mengmeng Li ◽  
Lin Yu ◽  
...  
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
First Principles Calculations ◽  
Photocatalytic Water Splitting ◽  
Metal Free ◽  
Potential Applications

A novel family of DNA-like inorganic metal free structures are systematically investigated by using first principles calculations.

Stable Si-based pentagonal monolayers: high carrier mobilities and applications in photocatalytic water splitting

2015 ◽  
Vol 3 (47) ◽  
pp. 24055-24063 ◽  
Author(s):  
Xinru Li ◽  
Ying Dai ◽  
Mengmeng Li ◽  
Wei Wei ◽  
Baibiao Huang
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
First Principles Calculations ◽  
Photocatalytic Water Splitting ◽  
New Family ◽  
High Carrier

A new family of Si-based pentagonal monolayers is constructed on the basis of the okayamalite structure by means of first principles calculations.

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

SIn2Te/TeIn2Se: a type-II heterojunction as water-splitting photocatalyst with high solar energy harvesting

2021 ◽  
Author(s):  
Peishen Shang ◽  
Chunxiao Zhang ◽  
Mengshi Zhou ◽  
Chaoyu He ◽  
Tao Ouyang ◽  
...  
Keyword(s):  
Energy Harvesting ◽  
Solar Energy ◽  
Water Splitting ◽  
First Principles ◽  
Type Ii ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Solar Energy Harvesting ◽  
Renewable Hydrogen

Searching for photocatalysts is crucial for the production of renewable hydrogen from water. Two-dimensional (2D) vdW heterojunctions show great potential. Using first- principles calculations within the HSE06 functional, we propose...

Structure and electronic properties of C2N/graphene predicted by first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (34) ◽  
pp. 28484-28488 ◽  
Author(s):  
Dandan Wang ◽  
DongXue Han ◽  
Lei Liu ◽  
Li Niu
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Water Splitting ◽  
First Principles ◽  
First Principles Calculations ◽  
Gap Opening

Graphene band gap opening is achieved when integrated with C2N. C2N/graphene heterostructures are promising materials for FETs and water splitting.

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