Copper oxide (CuO) has attracted considerable interest as a promising anode material for Li-ion batteries due to its high theoretical capacity. However, its practical application is hindered by large volume changes, low inferior conductivity, and poor cycling stability. In this study, we develop a binder-free and additive-free in-situ integrated strategy to directly integrate CuO onto current collectors, thereby achieving 100% active material utilization and significantly improved electrochemical performance. The resulting anode delivers a remarkable capacity retention of 660.0 mAh·g⁻¹ after 1300 cycles, accompanied by the stabilization of an octahedral CuO morphology upon charge–discharge cycles. Crucially, the in-situ formed cubic Cu₂O serves as a structural intermediary between cubic Cu and monoclinic CuO, enhancing mechanical stability and facilitating Li⁺ transport. Density functional theory (DFT) calculations further reveal that Cu⁺-induced oxygen vacancies effectively promote electron conduction, provide additional sites for Li storage, leading to enhanced lithiation capacity.

Ni and carbon materials exhibit remarkable catalysis for the hydriding reaction of Mg. But the underlying mechanism of Ni/C hybrid catalysis is still unclear. In this work, density functional theory (DFT) calculation is applied to investigate the effect of Ni/C co-incorporation on the hydriding reaction of Mg crystal. The morphology and crystal structure of the Ni/C co-incorporated Mg sample show that the coincorporated structure is credible. The transition state searching calculation suggests that both the incorporations of Ni and C are beneficial for the H₂ dissociation. But Ni atom has a dramatic improvement for H₂ dissociation and makes the H diffusion become limiting step of the hyriding reaction. The Ni d_z2 orbit and H s orbit accept the electrons and combine together compactly, while the Ni d_xy orbit is half-occupied. The catalytic effect of Ni on H₂ dissociation can be ascribed to the bridging effect of Ni d_xy orbit. The incorporation of C can weaken the over-strong interaction between Ni and H which hindered the H diffusion on Mg(0001). The Ni/C co-incorporated Mg(0001) shows the best performance during hyriding reaction compared with the clean and single incorporated Mg(0001).