Citation: Xian-Wei Lv, Xinyuan Ding, Jiaxing Gong, Xuhuan Yan, Dayong Huang, Jianxin Geng, Zhong-Yong Yuan. Research progress on orbital hybridization in photocatalysis and electrocatalysis[J]. Acta Physico-Chimica Sinica, ;2026, 42(2): 100151. doi: 10.1016/j.actphy.2025.100151 shu

Research progress on orbital hybridization in photocatalysis and electrocatalysis

Xian-Wei Lv ^{1, †,,} ,
Xinyuan Ding ^{1, †} ,
Jiaxing Gong ¹ ,
Xuhuan Yan ¹ ,
Dayong Huang ¹ ,
Jianxin Geng ^1,, ,
Zhong-Yong Yuan ^2,,

1.
Tianjin Key Laboratory of Advanced Fibers and Energy Storage; School of Material Science and Engineering, Tiangong University, Tianjin 300387, China
2.
School of Materials Science and Engineering, Nankai University, Tianjin 300350, China

Corresponding author: Xian-Wei Lv, xianweilv@tiangong.edu.cn Jianxin Geng, jianxingeng@tiangong.edu.cn Zhong-Yong Yuan, zyyuan@nankai.edu.cn
Received Date: 26 May 2025
Revised Date: 5 August 2025
Accepted Date: 6 August 2025

The conversion efficiency and stability of energy-related devices are significantly influenced by the photocatalysts and electrocatalysts. Orbital hybridization has emerged as a crucial strategy to enhance catalytic performance, with significant advancements made in recent years. This review focuses on the progress, challenges, and future prospects of orbital hybridization in photocatalysis and electrocatalysis. It begins with the fundamentals of orbital hybridization, covering basic principles and three typical classifications (reaction-level, structure-level, and cascaded orbital hybridization). It further introduces the vital roles of orbital hybridization in improving bonding efficiency, intrinsic activity, selectivity, and stability of the catalysts. Subsequently, recent advances in tuning orbital hybridization to enhance various photocatalytic and electrocatalytic reactions (e.g., HER, OER, ORR, and NRR) are highlighted. After that, modulation strategies (e.g., alloying, heteroatom doping, heterostructure construction, defect engineering, and coordination environment modulation) for orbital hybridization are summarized and discussed from both structural and reaction perspectives. Finally, this review presents the challenges faced in utilizing orbital hybridization to improve catalyst performance and outlines future prospects. By summarizing design strategies related to orbital hybridization, it offers new insights for the tailored construction and optimization of high-activity catalysts, advancing efficient and sustainable energy conversion and storage technologies.
- Orbital hybridization,
- Photocatalysts,
- Electrocatalysts,
- Energy-related devices,
- Modulation strategies
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