Enhancing Photocatalytic Hydrogen Evolution through Electronic Structure and Wettability Adjustment of ZnIn2S4/Bi2O3 S-Scheme Heterojunction

IF 13.5 2区化学 Q1 CHEMISTRY, PHYSICAL 物理化学学报 Pub Date : 2024-08-01 Epub Date: 2023-10-13 DOI:10.3866/PKU.WHXB202308036

Linfeng Xiao , Wanlu Ren , Shishi Shen , Mengshan Chen , Runhua Liao , Yingtang Zhou , Xibao Li

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Abstract

The production of renewable fuels through water splitting via photocatalytic hydrogen production holds significant promise. Nonetheless, the sluggish kinetics of hydrogen evolution and the inadequate water adsorption on photocatalysts present notable challenges. In this study, we have devised a straightforward hydrothermal method to synthesize Bi₂O₃ (BO) derived from metal‐organic frameworks (MOFs), loaded with flower-like ZnIn₂S₄ (ZIS). This approach substantially enhances water adsorption and surface catalytic reactions, resulting in a remarkable enhancement of photocatalytic activity. By employing triethanolamine (TEOA) as a sacrificial agent, the hydrogen evolution rate achieved with 15% (mass fraction) ZIS loading on BO reached an impressive value of 1610 μmol·h⁻¹·g⁻¹, marking a 6.34-fold increase compared to that observed for bare BO. Furthermore, through density functional theory (DFT) and ab initio molecular dynamics (AIMD) calculations, we have identified the reactions occurring at the ZIS/BO S-scheme heterojunction interface, including the identification of active sites for water adsorption and catalytic reactions. This study provides valuable insights into the development of high-performance composite photocatalytic materials with tailored electronic properties and wettability.

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通过调整ZnIn2S4/Bi2O3 S-Scheme异质结的电子结构和润湿性来增强光催化析氢

摘要通过光催化制氢的水裂解生产可再生燃料具有重要的前景。然而，缓慢的析氢动力学和光催化剂上不充分的水吸附提出了显著的挑战。在这项研究中，我们设计了一种简单的水热方法来合成Bi2O3 (BO)，该方法来源于金属有机骨架（MOFs），负载有花状ZnIn2S4 （ZIS）。这种方法大大增强了水吸附和表面催化反应，从而显著提高了光催化活性。以三乙醇胺（TEOA）为牺牲剂，在BO上添加15%（质量分数）ZIS时，BO的析氢速率达到了1610 μmol·h−1·g−1，比裸BO提高了6.34倍。此外，通过密度泛函理论（DFT）和从头算分子动力学（AIMD）计算，我们确定了发生在ZIS/BO S-scheme异质结界面上的反应，包括水吸附和催化反应的活性位点的确定。这项研究为开发具有定制电子性能和润湿性的高性能复合光催化材料提供了有价值的见解。

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