The application and research progress of d-band center theory in the field of water electrolysis

The design and optimization of catalysts are central to improving the efficiency of water electrolysis, and the d-band center theory provides an important theoretical framework for understanding and predicting the activity of transition metal catalysts. However, there is a relative lack of systematic reviews and in-depth discussions on this theory, limiting its broader application in practical catalyst design. This paper systematically reviews the origin and development of the d-band center theory and summarizes the main strategies for regulating the position of the d-band center. In conjunction with recent advancements in water electrolysis catalysts, the paper assesses the potential of the d-band center theory in catalyst design. The findings indicate that precise regulation of the d-band center position on the catalyst surface can significantly enhance its catalytic performance and stability. Finally, the paper discusses the prospects and challenges of applying this theory to promote the commercialization of efficient and sustainable water electrolysis technologies and proposes directions for future research. • A comprehensive review of the origins and development of the d-band centre theory. • Comprehensively review the use of d-band centre theory in HER and OER. • A detailed summary of d-band centre conditioning strategies.