Principal strategies for designing graphdiyne-based catalyst toward green hydrogen production from water electrolysis

Abstract Water electrolysis has attracted significant attention for large-scale production of green hydrogen as next-generation clean fuels. Recently, the development of graphdiyne (GDY), a new member of carbon allotropes, has been promisingly offering novel alternatives for acquisition of inexpensive and efficient catalysts in the water electrolyzer. The unique atomic arrangement in GDY architecture leads to coexistence of sp– and sp2–C, correspondingly brings numerous intriguing features such as heterogeneous electron distribution, wide tailorable natural bandgap, rapid electron/mass transport and rich chemical bonds. These unique intrinsic natures of GDY provide brilliant inspirations for scientists to design new-concept electrocatalyst toward cathodic hydrogen evolution reaction, anodic oxygen evolution reaction and the overall water-splitting. Based on the immense progress, in this short perspective, current principal design strategies of GDY-based catalysts are systematically summarized, including interface engineering, individual atom fixation, induced constrained growth and bottom-up fabrication. With abundant implementation examples for achieving highly efficient water electrolysis, in particular we focus on clarifying the decisive role of GDY on these design strategies with comprehensive theoretical and experimental evidences. The future direction in developing GDY-based electrocatalysts in hydrogen energy field is also depicted with the urgent anticipation of deeper understanding of structure-performance relationship and catalytic mechanism, especially those in real industry water electrolyzers.