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

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.

Download Full-text

Structural, electronic and optical properties of Bi2O3 polymorphs by first-principles calculations for photocatalytic water splitting

Materials Research Express ◽

10.1088/2053-1591/aa5f67 ◽

2017 ◽

Vol 4 (3) ◽

pp. 034002 ◽

Cited By ~ 4

Author(s):

N S Azhar ◽

M F M Taib ◽

O H Hassan ◽

M Z A Yahya ◽

A M M Ali

Keyword(s):

Optical Properties ◽

Water Splitting ◽

First Principles ◽

First Principles Calculations ◽

Photocatalytic Water Splitting ◽

Electronic And Optical Properties

Download Full-text

The effects of Co/N dopants on the electronic, redox potential, optical, and photocatalytic water-splitting properties of TiO2: First principles calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2017.07.046 ◽

2017 ◽

Vol 685 ◽

pp. 108-113 ◽

Cited By ~ 1

Author(s):

Yafei Zhao ◽

Wei Wang ◽

Liang He

Keyword(s):

Redox Potential ◽

Water Splitting ◽

First Principles ◽

First Principles Calculations ◽

Photocatalytic Water Splitting

Download Full-text

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

Journal of Materials Chemistry A ◽

10.1039/c7ta01349c ◽

2017 ◽

Vol 5 (18) ◽

pp. 8484-8492 ◽

Cited By ~ 8

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.

Download Full-text

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

Journal of Materials Chemistry A ◽

10.1039/c5ta05770a ◽

2015 ◽

Vol 3 (47) ◽

pp. 24055-24063 ◽

Cited By ~ 81

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.

Download Full-text

External uniaxial compressive strain induced built-in electric field in bilayer two-dimensional As2S3 for photocatalytic water splitting: A first-principles study

Applied Surface Science ◽

10.1016/j.apsusc.2020.147701 ◽

2021 ◽

Vol 535 ◽

pp. 147701 ◽

Cited By ~ 1

Author(s):

Xuefei Liu ◽

Bing Lv ◽

Zhao Ding ◽

Zijiang Luo

Keyword(s):

Electric Field ◽

Water Splitting ◽

First Principles ◽

Compressive Strain ◽

Two Dimensional ◽

Photocatalytic Water Splitting ◽

First Principles Study

Download Full-text

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

RSC Advances ◽

10.1039/d1ra04534b ◽

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.

Download Full-text

Bandgap engineering in MnPS3 and ZnPS3 for photocatalytic water splitting: A first-principles study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2021.05.182 ◽

2021 ◽

Author(s):

Lihong Zhang ◽

Xiangyu Guo ◽

Shiping Huang

Keyword(s):

Water Splitting ◽

First Principles ◽

Bandgap Engineering ◽

Photocatalytic Water Splitting ◽

First Principles Study

Download Full-text

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

Journal of Materials Chemistry C ◽

10.1039/d1tc01278a ◽

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...

Download Full-text