Design and performance evaluation of HfS2/AlSe heterostructure for enhanced photocatalytic water splitting

IF 8.1 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy Pub Date : 2025-04-27 DOI:10.1016/j.ijhydene.2025.04.344

Lijun He , Cheng Mi , Qijun Huang , Liyan Wang , Kang Ma , Liang She , Mi Yu , Yuhang Qin , Peixuan Yang

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引用次数: 0

Abstract

In this study, a HfS₂/AlSe heterostructure was constructed and its photocatalytic performance was systematically evaluated. The complementary positions of the band edges of the HfS₂ and AlSe monolayers enable more effective separation of photogenerated charge carriers and enhancement of the photocatalytic water splitting efficiency. First-principles calculations and simulations identify the heterostructure with the lowest binding energy, confirming its feasibility and stability for photocatalytic water splitting. The built-in electric field enables the rapid recombination of electron-hole pairs at CBM and VBM, while the hydrogen evolution reaction and oxygen evolution reaction can separately be achieved at the AlSe and HfS₂ layers to complete the overall water splitting. Furthermore, the calculated solar hydrogen production (STH) efficiency of 14.94 % is significantly better than other heterostructures. The HfS₂/AlSe heterostructure exhibits excellent light absorption in the visible and UV ranges, and strain engineering is used to tuning its electronic structure, which leads to the redshift and blueshift of light absorption, optimizing its photocatalytic performance. The heterojunction exhibits high carrier mobilities (the hole mobility is 1513 cm²s⁻¹V⁻¹ in the x direction and 748 cm²s⁻¹V⁻¹ in the y direction).

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强化光催化水分解的HfS2/AlSe异质结构设计及性能评价

本研究构建了一种HfS2/AlSe异质结构，并对其光催化性能进行了系统评价。由于HfS2和AlSe单层带边的互补位置，可以更有效地分离光生载流子，提高光催化水分解效率。第一性原理计算和模拟确定了具有最低结合能的异质结构，证实了其光催化水分解的可行性和稳定性。内置电场使电子-空穴对在CBM和VBM上快速复合，同时在AlSe层和HfS2层上分别进行析氢反应和析氧反应，完成整体的水裂解。计算得到的太阳能产氢效率为14.94%，明显优于其他异质结构。HfS2/AlSe异质结构在可见光和紫外范围内具有优异的光吸收性能，利用应变工程对其电子结构进行调整，使其光吸收发生红移和蓝移，优化了其光催化性能。该异质结具有较高的载流子迁移率（x方向的空穴迁移率为1513 cm2s−1V−1，y方向的空穴迁移率为748 cm2s−1V−1）。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

International Journal of Hydrogen Energy 工程技术-环境科学

CiteScore

13.50

自引率

25.00%

发文量

3502

审稿时长

60 days

期刊介绍： The objective of the International Journal of Hydrogen Energy is to facilitate the exchange of new ideas, technological advancements, and research findings in the field of Hydrogen Energy among scientists and engineers worldwide. This journal showcases original research, both analytical and experimental, covering various aspects of Hydrogen Energy. These include production, storage, transmission, utilization, enabling technologies, environmental impact, economic considerations, and global perspectives on hydrogen and its carriers such as NH3, CH4, alcohols, etc. The utilization aspect encompasses various methods such as thermochemical (combustion), photochemical, electrochemical (fuel cells), and nuclear conversion of hydrogen, hydrogen isotopes, and hydrogen carriers into thermal, mechanical, and electrical energies. The applications of these energies can be found in transportation (including aerospace), industrial, commercial, and residential sectors.