Magnesium (Mg)‐ion batteries with low cost and good safety characteristics has attracted a great deal of attention recently. However, the high polarity and the slow diffusion of Mg2+ in the cathode material limit the development of practical Mg cathode materials. In this paper, an anion‐rich electrode material, NiS2, and its composite with Ni‐based carbon nanotubes (NiS2/NCNTs) are explored as the cathode materials for Mg‐ion batteries. These NiS2/NCNTs with excellent Mg2+ storage property is synthesized by a simple in situ growth of NiS2 nanoparticles on NCNTs. NiS2 with both a large regular cavity structure and abundant sulfur‐sulfur (SS) bonds with high electronegativity can provide a large number of active sites and unobstructed transport paths for the insertion–disinsertion of Mg2+. With the aid of 3D NCNTs skeleton as the transport channel of the electron, the NiS2/NCNTs exhibit a high capacity of 244.5 mAh g−1 at 50 mA g−1 and an outstanding rate performance (94.7 mAh g−1 at 1000 mA g−1). It achieves capacitance retention of 58% after 2000 cycles at 200 mA g−1. Through theoretical density functional theory (DFT) calculations and a series of systematic ex situ characterizations, the magnesiation/demagnesiation mechanisms of NiS2 and NiS2/NCNTs and are elucidated for fundamental understanding.

Rechargeable magnesium batteries are expected to be the next generation of energy storage devices. Therefore, it is of great significance to develop low-cost and long-life magnesium(Mg) electrode materials. However, the...

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