Photocatalytic Z-scheme overall water splitting for hydrogen generation with Sc2CCl2/ML (ML = MoTe2, Hf2CO2) heterostructures

Li, Xiao-Ting; Yang, Chuan-Lu; Zhao, Wen-Kai; Liu, Yu-Liang

doi:10.1016/j.ijhydene.2024.01.287

Cited by 8 publications

(1 citation statement)

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“…Due to the increasing demand for new materials, Sc 2 CCl 2 monolayers have been widely studied for their excellent optical and electrical properties. [55] This work aims to combine the characteristics of the above materials and construct a type II heterojunction to effectively separate photogenerated electrons and holes and promote photocatalytic total water splitting. In particular, we constructed Sc 2 CCl 2 /MoSe 2 and Sc 2 CCl 2 /PtSe 2 heterostructures with Sc 2 CCl 2 monolayer as substrate and MoSe 2 and PtSe 2 monolayer stacked on top, respectively.…”

Section: Introductionmentioning

confidence: 99%

Two‐Dimensional Sc₂CCl₂/XSe₂(X=Mo, Pt) van der Waals Heterojunctions: Promising Photocatalytic Hydrogen Evolution Materials

Zeng,

Xu,

Xiong

et al. 2024

ChemPhysChem

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This paper presents a study on two newly constructed two‐dimensional van der Waals heterojunctions, Sc2CCl2/MoSe2 and Sc2CCl2/PtSe2, using density‐functional theory. The study includes a systematic investigation of their geometrical structure, electronic properties, and optical properties. The results indicate that both heterojunctions are thermodynamically, kinetically, and mechanically stable. Additionally, Bader charge analysis reveals that both heterojunctions exhibit typical type II band properties. However, the band gap of the Sc2CCl2/MoSe2 heterojunction is only 1.18 eV, which is insufficient to completely cross the reduction and oxidation (REDOX) potential of 1.23 eV, whereas the band gap of Sc2CCl2/PtSe2 heterojunction is 1.49 eV, which is theoretically capable for water decomposition. The subsequent calculation of the Sc2CCl2/PtSe2 heterojunction demonstrate excellent hole carrier mobility and high efficiency light absorption in the visible light range, facilitating the separation of photogenerated electrons and holes. More importantly, Sc2CCl2/PtSe2 vdW type II heterojunction can achieve full water decomposition from pH 1 to pH 4, and its thermodynamic feasibility is confirmed by Gibbs free energy results. The aim of this study is to develop materials and analyses that will result in optoelectronic devices that are more efficient, stable, and sustainable.

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Section: Introductionmentioning

confidence: 99%

Two‐Dimensional Sc₂CCl₂/XSe₂(X=Mo, Pt) van der Waals Heterojunctions: Promising Photocatalytic Hydrogen Evolution Materials

Zeng,

Xu,

Xiong

et al. 2024

ChemPhysChem

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Manipulate photocatalytic overall water splitting performance of the Sc2CCl2/SiSe heterostructure by S impurity: Insight from Gibbs free energy and carrier nonadiabatic dynamics

Liu,

Yang,

et al. 2024

Applied Surface Science

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High performance NaNbO3/CdS/Bi2S3 ternary heterostructured photoelectrocatalysts for efficient OER activity

Farooq,

Ahmad

2024

International Journal of Hydrogen Energy

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Photocatalytic Z-scheme overall water splitting for hydrogen generation with Sc2CCl2/ML (ML = MoTe2, Hf2CO2) heterostructures

Cited by 8 publications

References 88 publications

Two‐Dimensional Sc₂CCl₂/XSe₂(X=Mo, Pt) van der Waals Heterojunctions: Promising Photocatalytic Hydrogen Evolution Materials

Two‐Dimensional Sc₂CCl₂/XSe₂(X=Mo, Pt) van der Waals Heterojunctions: Promising Photocatalytic Hydrogen Evolution Materials

Manipulate photocatalytic overall water splitting performance of the Sc2CCl2/SiSe heterostructure by S impurity: Insight from Gibbs free energy and carrier nonadiabatic dynamics

High performance NaNbO3/CdS/Bi2S3 ternary heterostructured photoelectrocatalysts for efficient OER activity

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Photocatalytic Z-scheme overall water splitting for hydrogen generation with Sc2CCl2/ML (ML = MoTe2, Hf2CO2) heterostructures

Cited by 8 publications

References 88 publications

Two‐Dimensional Sc2CCl2/XSe2(X=Mo, Pt) van der Waals Heterojunctions: Promising Photocatalytic Hydrogen Evolution Materials

Two‐Dimensional Sc2CCl2/XSe2(X=Mo, Pt) van der Waals Heterojunctions: Promising Photocatalytic Hydrogen Evolution Materials

Manipulate photocatalytic overall water splitting performance of the Sc2CCl2/SiSe heterostructure by S impurity: Insight from Gibbs free energy and carrier nonadiabatic dynamics

High performance NaNbO3/CdS/Bi2S3 ternary heterostructured photoelectrocatalysts for efficient OER activity

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Two‐Dimensional Sc₂CCl₂/XSe₂(X=Mo, Pt) van der Waals Heterojunctions: Promising Photocatalytic Hydrogen Evolution Materials

Two‐Dimensional Sc₂CCl₂/XSe₂(X=Mo, Pt) van der Waals Heterojunctions: Promising Photocatalytic Hydrogen Evolution Materials