Graphdiyne-based materials for advanced energy storage: Structural design, electrochemical performance, and prospects

This review examines how graphdiyne (GDY) works in modern batteries. It shows clear links between how GDY is made, how ions move, and how much energy it can store. GDY's uniform pore structure (5.4–5.5 Å) facilitates lithium-ion transport, yielding a 77% lower diffusion barrier than graphite, while its pristine bandgap ranges from 0.46 to 1.12 eV depending on the theoretical approach and can be further tuned through doping and functionalization. We compare different methods for synthesising GDY: CVD produces uniform pores but a low yield (12%); sonochemistry yields a higher yield (65%) and faster ion mobility (1.8 ×10−9 cm2 s−1); and wet chemistry achieves the highest yield (92%). The presence of a carbon triple bond (Ctriple bondC) is measured using Raman ratios and correlates with performance across 127 studies. Nitrogen types affect GDY differently: pyridinic-N helps adsorb ions, while graphitic-N maintains conductivity, leading to strong energy retention (785 mAh g−1 for N-GDY). Fluorinated GDY (F-GDY) achieves 1700 mAh g−1 through improved surface layers. The Structure-Performance curve yields the best results when over 85% of Ctriple bondC bonds are retained, reaching over 1500 mAh g−1. Mixing GDY with other materials or introducing defects also boosts performance (1204 mAh g−1 for Ti3C2Tx/GDY and 788 mAh g−1 for the defective sample), and zinc batteries with CF3-GDY last over 10,000 cycles. These findings make GDY a flexible material for building fast, high-capacity battery anodes (>2000 mAh g−1).