Van der Waals Forces between S and P Ions at the CoP‐C@MoS2/C Heterointerface with Enhanced Lithium/Sodium Storage

Abstract Metal–organic framework‐derived metal phosphides with high capacity, facile synthesis, and morphology‐controlled are considered as potential anodes for lithium/sodium‐ion batteries. However, the severe volume expansion during cycling can cause the electrode material to collapse and reduce the cycle life. Here, novel CoP‐C@MoS 2 /C nanocube composites are synthesized by vapor‐phase phosphating and hydrothermal process. As the anode of LIBs, CoP‐C@MoS 2 /C exhibits outstanding long‐cycle performance of 369 mAh g −1 at 10 A g −1 after 2000 cycles. In SIBs, the composite also displays excellent rate capability of 234 mAh g −1 at 5 A g −1 and an ultra‐high the capacity retention rate of 90.16% at 1 A g −1 after 1000 cycles. Through density functional theory, it is found that the S ions and P ions at the interface formed by CoP and MoS 2 can serve as Na + /Li + diffusion channels with an action of van der Waals force, have attractive characteristics such as high ion adsorption energy, low expansion rate and fast diffusion kinetics compared with MoS 2 . This study provides enlightenment for the reasonable design and development of lithium/sodium storage anode materials composited with MOF‐derived metal phosphides and metal sulfides.