Motivated by the recent synthesis of 2D boron-graphdiyne and P-doped graphdiyne, for the first time we report a 3D porous phosphorus-graphdiyne (termed 3D-PGDY) with an ultra-low mass density of 0.48 g cm⁻³, which is stable thermally and dynamically. Moreover, the unique bonding environment of sp-hybridizing provide multiple adsorption sites for K and Ca ions, and the uniformly distributed pores provide the channel for ion transport, exhibiting ultrahigh specific capacity of 1064.56 (2129.12 mAhg⁻¹), low diffusion barriers of 0.1 (0.35 eV), the low open-circuit voltage of 0.27 (0.35 V), and small volume expansion of 2.43 (2.32%) for K (Ca) ion. These outstanding properties demonstrate that assembling graphdiyne into 3D porous structures is very promising for developing novel battery materials.

受2D硼-石墨二炔和P掺杂的石墨二炔的最新合成的推动，我们首次报道了3D多孔磷-石墨二炔（称为3D-PGDY），具有0.48 g cm ^-3的超低质量密度，这是热和动态稳定。而且，sp杂化的独特键合环境为K和Ca离子提供了多个吸附位点，并且均匀分布的孔为离子传输提供了通道，展现了1064.56（2129.12 mAhg ^-1）的超高比容量。），0.1（0.35 eV）的低扩散势垒，0.27（0.35 V）的低开路电压和K（Ca）离子的小体积膨胀2.43（2.32％）。这些优异的性能表明，将石墨二炔组装成3D多孔结构对于开发新型电池材料非常有前途。