物理化学学报 >> 2025, Vol. 41 >> Issue (11): 100150.doi: 10.1016/j.actphy.2025.100150

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设计串联S型光催化体系：机理见解、表征技术与应用

KumarRohit1, SudhaikAnita1, Pawaz KhanAftab Asalam2, NeguyenVan Huy3, SinghArchana4, SinghPardeep1,*(), ThakurSourbh5, RaizadaPankaj1,*()   

  1. 1 School of Advanced Chemical Sciences, Shoolini University, Solan, HP 173229, India
    2 Center of Excellence for Advanced Materials Research, King Abdulaziz University, Jeddah 21589, Saudi Arabia
    3 Chettinad Hospital and Research Institute, Chettinad Academy of Research and Education (CARE), Kelambakkam, Kanchipuram District, 603103, Tamil Nadu, India
    4 Advanced Materials and Processes Research Institute, Hoshangabad Road, Bhopal, 462026, MP, India
    5 Department of Organic Chemistry, Bioorganic Chemistry and Biotechnology, Silesian University of Technology, B. Krzywoustego 4, 44-100 Gliwice, Poland
  • 收稿日期:2025-06-18 修回日期:2025-08-04 录用日期:2025-08-06 发布日期:2025-09-29
  • 通讯作者: Email: pardeepchem@gmail.com (Pardeep Singh)pankajchem1@gmail.com (Pankaj Raizada)

Designing tandem S-scheme photo-catalytic systems: Mechanistic insights, characterization techniques, and applications

Rohit Kumar1, Anita Sudhaik1, Aftab Asalam Pawaz Khan2, Van Huy Neguyen3, Archana Singh4, Pardeep Singh1,*(), Sourbh Thakur5, Pankaj Raizada1,*()   

  1. 1 School of Advanced Chemical Sciences, Shoolini University, Solan, HP 173229, India
    2 Center of Excellence for Advanced Materials Research, King Abdulaziz University, Jeddah 21589, Saudi Arabia
    3 Chettinad Hospital and Research Institute, Chettinad Academy of Research and Education (CARE), Kelambakkam, Kanchipuram District, 603103, Tamil Nadu, India
    4 Advanced Materials and Processes Research Institute, Hoshangabad Road, Bhopal, 462026, MP, India
    5 Department of Organic Chemistry, Bioorganic Chemistry and Biotechnology, Silesian University of Technology, B. Krzywoustego 4, 44-100 Gliwice, Poland
  • Received:2025-06-18 Revised:2025-08-04 Accepted:2025-08-06 Published:2025-09-29
  • Contact: Email: pardeepchem@gmail.com (Pardeep Singh)pankajchem1@gmail.com (Pankaj Raizada)

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摘要：

串联S型异质结已成为光催化领域一项极具前景的创新技术，为环境修复提供了有效解决方案。与传统Z型或Ⅱ型光催化剂不同，S型结构选择性保留了高效参与氧化还原反应的高能光生载流子。这种独特机理能增强电荷分离、强化内建电场并提升光吸收能力。然而，单结S型体系存在量子效率低的问题。因此，构建多组分S型体系可有效提升光催化性能。串联S型体系由多个具有交错能带位置的半导体/材料组成，形成阶梯式或定向电荷转移机制。这种阶梯式电位梯度可显著提升电荷分离、光吸收、氧化还原能力、稳定性及整体光催化活性。本文深入阐述了串联S型异质结的作用原理，探讨了通过半导体配对、助催化剂添加和介质嵌入等设计策略实现电荷迁移最大化与复合最小化的方法；系统分析了多种合成路径及其动力学与热力学原理；讨论了包括密度泛函理论(DFT)模拟、原位X射线光电子能谱(XPS)、瞬态吸收光谱(TAS)、光致发光(PL)和电化学阻抗谱(EIS)在内的一系列先进表征手段，这些技术为揭示电子行为与界面动力学提供了重要见解。文章还探讨了该类异质结在二氧化碳还原、产氢和有机污染物降解等主要领域的应用。尽管潜力显著，但仍需解决合成工艺复杂、材料稳定性和规模化生产等挑战。针对现有局限，本文提出了未来研究方向。总体而言，串联S型异质结是构建高效可持续光催化技术的卓越方案。

关键词: 串联S型异质结, 二氧化碳还原, 能源生产, 水分解, DFT

Abstract:

Tandem S-scheme heterojunctions have emerged as a highly promising innovation in photocatalysis, offering an effective solution for environmental remediation. Unlike traditional Z-scheme or type-Ⅱ photocatalysts, the S-scheme architecture selectively retains high-energy photocarriers that actively participate in redox reactions. This unique mechanism enhances charge separation, strengthens internal electric fields, and enhance light absorption. However, the single junction of S-scheme suffers from low quantum efficiency. Therefore, engineering a multicomponent system with S-scheme effectively improve the photocatalytic properties. Tandem S-scheme systems consist of multiple semiconductors/materials with staggered energy band positions to create a stepwise or directional charge transferal mechanism. This stepwise potential gradient is responsible for more enhanced charge separation, light absorption, redox ability, stability, and overall photocatalytic activity. This article provides an in-depth overview of the principles governing tandem S-scheme heterojunctions, discussing the design of tandem S-scheme heterojunctions through semiconductor pairing, co-catalyst addition, and mediator inclusion for maximum charge mobility and minimum recombination. The various synthesis pathways are explored along with the kinetics and thermodynamics of tandem S-scheme heterojunction. A range of advanced characterization tools, including density functional theory (DFT) simulations, in situ X-ray photoelectron spectroscopy (XPS), transient absorption spectroscopy (TAS), photoluminescence (PL), and electrochemical impedance spectroscopy (EIS) studies are discussed, which together offer valuable insight into electronic behaviours and interfacial dynamics. Applications of these heterojunctions are discussed across major domains such as carbon dioxide reduction, H2 evolution, and degradation of organic pollutants. While the potential is clear, challenges such as complex synthesis procedures, material stability, and scalability still need to be addressed. To overcome the limitations, the article suggests future research paths. Overall, tandem S-scheme heterojunctions stand out as an excellent approach for building efficient and sustainable photocatalytic technologies.

Key words: Tandem S-scheme heterojunction, CO2 reduction, Energy production, Water splitting, DFT