Defect-enhanced charge separation in ZnCdS/WS2 S-scheme heterojunctions: Engineering sulfur vacancies to facilitate photocatalytic H2 production

IF 10.5 4区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

结构化学 Pub Date : 2026-08-01 Epub Date: 2026-04-20 DOI:10.1016/j.cjsc.2026.100960

Tuo Guo, Guojing Hu, Jiaxin Liu, Li Chen, Guangmin Ren, Qingjie Guo

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Abstract

The rational construction of active sites on the inner surface of heterojunction can enhance the photocatalyst carrier separation efficiency and photocatalytic activity. Herein, the sulfur-deficient-rich WS₂ (Vs-WS₂) was selected and complexed with ZnCdS to construct a step-scheme (S-scheme) heterojunction (ZCSW-Vs) with good photocatalytic hydrogen evolution reaction (HER) activity. The optimized photocatalyst ZCSW-Vs exhibits excellent H₂ evolution rate of 84.63 mmol g⁻¹ h⁻¹, which is about 14-fold enhanced compared with that of ZCSW. The excellent photocatalytic activity is attributed to S vacancies optimizing the adsorption of hydrogen during the reaction process, according to characterization and density functional theory (DFT) calculations. In addition, the internal electric field of the ZCSW-Vs heterojunction significantly promotes the carrier-directed migration. This work provides insights into the design of efficient photocatalytic materials and the explanation of reaction mechanism through the synergistic effect of vacancies and S-scheme heterojunctions.

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ZnCdS/WS2 S-scheme异质结中缺陷增强电荷分离：工程硫空位促进光催化制氢

异质结内表面活性位点的合理构建可以提高光催化剂载体分离效率和光催化活性。本文选择富缺硫WS2 （Vs-WS2）与ZnCdS络合，构建了具有良好光催化析氢反应（HER）活性的阶梯型（S-scheme）异质结（ZCSW-Vs）。优化后的光催化剂ZCSW- vs具有良好的析氢速率，为84.63 mmol g−1 h−1，比ZCSW提高了约14倍。根据表征和密度泛函理论（DFT）计算，优异的光催化活性归因于S空位在反应过程中优化了氢的吸附。此外，ZCSW-Vs异质结的内部电场显著促进了载流子定向迁移。这项工作为高效光催化材料的设计提供了新的思路，并通过空位和s型异质结的协同效应解释了反应机理。

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

结构化学化学-晶体学

CiteScore

4.70

自引率

22.70%

发文量

5334

审稿时长

13 days

期刊介绍： Chinese Journal of Structural Chemistry “JIEGOU HUAXUE ”, an academic journal consisting of reviews, articles, communications and notes, provides a forum for the reporting and discussion of current novel research achievements in the fields of structural chemistry, crystallography, spectroscopy, quantum chemistry, pharmaceutical chemistry, biochemistry, material science, etc. Structural Chemistry has been indexed by SCI, CA, and some other prestigious publications.