The oxygen evolution reaction (OER) plays a crucial role in water electrolysis and renewable energy conversion processes. Descriptors are utilized to elucidate the structure-performance relationships of OER catalytic materials, yet each descriptor exhibits specificity to particular systems. Currently, there is a lack of effective descriptors to describe the relationship between electronic structure and OER performance in ionic systems. This study reveals for the first time that widely used OER descriptors, the d-band center and charge transfer energy, are limited in their effectiveness for oxide systems dominated by ionic bonds, in which ionic interactions significantly enhance or suppress the catalytic activity. Furthermore, composite descriptors tailored for ionic systems are proposed, with findings extended to complex multi-component and high-entropy oxides. The results indicate that the metal d-band unoccupied states parameter and the active states parameter can serve as effective OER descriptors for ionic catalytic materials. This work addresses the gap in OER descriptors for ionic systems, offering a new theoretical foundation and guidance for the development of efficient OER catalytic materials.

中文翻译：

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析氧反应的弱金属-氧 d-p 相互作用下的适用描述符


析氧反应 （OER） 在水电解和可再生能源转换过程中起着至关重要的作用。描述符用于阐明 OER 催化材料的结构-性能关系，但每个描述符都表现出对特定系统的特异性。目前，缺乏有效的描述符来描述离子系统中电子结构和 OER 性能之间的关系。这项研究首次揭示了广泛使用的 OER 描述符，即 d 波段中心和电荷转移能，对于以离子键为主的氧化物系统的有效性有限，其中离子相互作用显着增强或抑制催化活性。此外，还提出了为离子系统量身定制的复合描述符，研究结果扩展到复杂的多组分和高熵氧化物。结果表明，金属 d 波段未占据状态参数和活性状态参数可以作为离子催化材料的有效 OER 描述符。这项工作解决了离子系统OER描述符的差距，为开发高效的OER催化材料提供了新的理论基础和指导。