轨道杂化在光催化与电催化中的研究进展

引用本文: 吕宪伟, 丁信元, 龚家兴, 闫旭焕, 黄大勇, 耿建新, 袁忠勇. 轨道杂化在光催化与电催化中的研究进展[J]. 物理化学学报, 2026, 42(2): 100151. doi: 10.1016/j.actphy.2025.100151 shu

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

轨道杂化在光催化与电催化中的研究进展

吕宪伟 ^{1, †,
,} ,
丁信元 ^{1, †,} ,
龚家兴 ^1, ,
闫旭焕 ^1, ,
黄大勇 ^1, ,
耿建新 ^{1,
,} ,
袁忠勇 ^{2,
,}

1.
天津工业大学材料科学与工程学院, 天津市先进纤维与储能技术重点实验室, 天津 300387
2.
南开大学材料科学与工程学院, 天津 300350

通讯作者: Email: xianweilv@tiangong.edu.cn (吕宪伟); jianxingeng@tiangong.edu.cn (耿建新); zyyuan@nankai.edu.cn (袁忠勇)

摘要: 轨道杂化是调控光、电催化剂性能及能源器件转换效率的重要手段。本文系统综述了轨道杂化在光、电催化领域的研究进展、瓶颈及前景，涵盖其基本定义及典型分类。本文揭示了轨道杂化在调节材料成键效能、本征活性、选择性和稳定性方面的重要作用，综述了轨道杂化在光催化过程(包括光解水、光催化二氧化碳还原、光催化合成氨)和电催化过程(包括电催化析氢析氧、氧还原、二氧化碳还原等)的研究进展，并重点总结了轨道杂化的设计与调控策略(如合金化、元素掺杂、异质结构筑、缺陷工程、配位环境调控等)。最后，本文展望了基于轨道杂化调控催化剂性能所面临的关键挑战及发展前景。总之，轨道杂化为设计高活性、高选择性的光/电催化剂及构筑高效率、可持续的储能器件提供了新思路和新方向。

关键词:

English

Research progress on orbital hybridization in photocatalysis and electrocatalysis

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: Email: xianweilv@tiangong.edu.cn (Xian-Wei Lv); jianxingeng@tiangong.edu.cn (Jianxin Geng); zyyuan@nankai.edu.cn (Zhong-Yong Yuan)

Received Date: 26 May 2025
Accepted Date: 06 August 2025
Revised Date: 05 August 2025
Available Online: 15 February 2026

Abstract: 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.

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沈阳化工大学材料科学与工程学院沈阳 110142

轨道杂化在光催化与电催化中的研究进展

通讯作者: Email: xianweilv@tiangong.edu.cn (吕宪伟); jianxingeng@tiangong.edu.cn (耿建新); zyyuan@nankai.edu.cn (袁忠勇)

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Research progress on orbital hybridization in photocatalysis and electrocatalysis

Corresponding author: Email: xianweilv@tiangong.edu.cn (Xian-Wei Lv); jianxingeng@tiangong.edu.cn (Jianxin Geng); zyyuan@nankai.edu.cn (Zhong-Yong Yuan)

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中国化学会秘书处

轨道杂化在光催化与电催化中的研究进展

通讯作者: Email: xianweilv@tiangong.edu.cn (吕宪伟); jianxingeng@tiangong.edu.cn (耿建新); zyyuan@nankai.edu.cn (袁忠勇)

English

Research progress on orbital hybridization in photocatalysis and electrocatalysis

Corresponding author: Email: xianweilv@tiangong.edu.cn (Xian-Wei Lv); jianxingeng@tiangong.edu.cn (Jianxin Geng); zyyuan@nankai.edu.cn (Zhong-Yong Yuan)

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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