Understanding Orbital Hybridizations of Nickel-Based Catalysts for Urea Electrooxidation: Opportunities and Challenges

作者：Lingling Sun, Xiangqian Li, Jitao Li, Yi Zeng, Shun Lu · 发表于：Energy & Fuels · 年份：2025 · DOI：10.1021/acs.energyfuels.5c02303 · 被引用次数：40 · 研究领域：Electrocatalysts for Energy Conversion、Ammonia Synthesis and Nitrogen Reduction、Catalytic Processes in Materials Science

Orbital hybridization plays a crucial role in enhancing the performance of catalysts across various electrochemical reactions, including the electrocatalytic urea oxidation reaction (UOR). The electrocatalytic UOR is an electrochemical process that holds significant promise for sustainable energy conversion and environmental remediation. This work explores the fundamental principles of orbital hybridization and its significance in modifying the electronic properties of common Ni-based catalysts such as transition metal oxides/sulfides/phosphides/hydroxides, metal–organic frameworks, and other composites. By studying specific case studies, this work highlights how orbital hybridization affects UOR mechanisms, stabilizes intermediates, and optimizes electron transfer processes. Recent advancements in computational techniques, such as density functional theory, provide a deeper insight into the electronic structures of catalysts, revealing the intricate relationship between hybridization and catalytic efficiency. Furthermore, this work discusses emerging catalysts and promising experimental approaches that employ orbital hybridization for improved electrocatalytic UOR activity. This review aims to emphasize the importance of understanding the orbital hybridization strategy in the design and development of UOR catalysts. Simultaneously, suggestions for improvements of orbital hybridization on Ni-based catalysts for electrocatalytic UOR are highlighted. Finally, we propose the per...