Scholarlink

<p>Solar-driven photocatalytic water splitting is a highly promising approach for sustainable energy conversion. In this work, first-principles computations grounded in density functional theory are employed to comprehensively explore the structural configurations, electronic properties, catalytic performance, and optical responses of the WS<sub>2</sub>/ZrS<sub>2</sub> heterostructure system. According to the calculated electronic structure, the WS<sub>2</sub>/ZrS<sub>2</sub> heterojunction demonstrates a staggered type-II band alignment, featuring an indirect energy gap of 1.28&#xa0;eV, which is significantly narrower than that of its monolayer components. Charge density analysis further confirms that the WS<sub>2</sub>/ZrS<sub>2</sub> heterojunction follows a distinct Z-type charge transfer path. This unique carrier transfer pattern effectively promotes the separation of photogenerated electron–hole pairs, thereby significantly enhancing the catalytic performance in both hydrogen and oxygen evolution reactions. The band edge positions of the WS<sub>2</sub>/ZrS<sub>2</sub> heterostructure effectively encompass the potentials for photolysis of water in the pH range of 0 to 14. Moreover, introducing sulfur vacancies on the WS<sub>2</sub> side significantly reduces the reaction energy barrier. Meanwhile, Considering the effective optical absorption onset and excitonic effects, the theoretical STH efficiency is conservatively estimated to be above 25.33%, further confirming the exceptional catalytic potential of the WS<sub>2</sub>/ZrS<sub>2</sub> heterojunction. Therefore, this heterojunction holds significant promise for photocatalytic water-splitting applications.</p> Graphical abstract <p></p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Z-scheme WS2/ZrS2 2D heterostructure as an efficient photocatalyst for hydrogen evolution: a first-principles study

  • 期刊论文

  • 发表日期：

    2025年12月27日

查看全文
  • Hongchen Meng,
  • Li Duan,
  • Jibin Fan,
  • Yan Zhang,
  • Lei Ni,
  • Xing Wei

摘要

Solar-driven photocatalytic water splitting is a highly promising approach for sustainable energy conversion. In this work, first-principles computations grounded in density functional theory are employed to comprehensively explore the structural configurations, electronic properties, catalytic performance, and optical responses of the WS2/ZrS2 heterostructure system. According to the calculated electronic structure, the WS2/ZrS2 heterojunction demonstrates a staggered type-II band alignment, featuring an indirect energy gap of 1.28 eV, which is significantly narrower than that of its monolayer components. Charge density analysis further confirms that the WS2/ZrS2 heterojunction follows a distinct Z-type charge transfer path. This unique carrier transfer pattern effectively promotes the separation of photogenerated electron–hole pairs, thereby significantly enhancing the catalytic performance in both hydrogen and oxygen evolution reactions. The band edge positions of the WS2/ZrS2 heterostructure effectively encompass the potentials for photolysis of water in the pH range of 0 to 14. Moreover, introducing sulfur vacancies on the WS2 side significantly reduces the reaction energy barrier. Meanwhile, Considering the effective optical absorption onset and excitonic effects, the theoretical STH efficiency is conservatively estimated to be above 25.33%, further confirming the exceptional catalytic potential of the WS2/ZrS2 heterojunction. Therefore, this heterojunction holds significant promise for photocatalytic water-splitting applications.

Graphical abstract