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Most of the reported MoSe₂ electrode materials are suffered from tended stacking, large volume expansion and relatively low capacity. As shown the experiences of Li/Na-Se batteries, the encapsulating of the exfoliated MoSe₂ into carbon nanospheres are successfully constructed with the introduction of C-O-Mo bonds and larger layer distance (0.89 nm). Interestingly, the C-O-Mo bonds stayed on the surface of the Se-O insulation layer can improve the rate of ions transfer and also promote the reversible conversion of MoSe₂. The first-principles calculations demonstrated that the frontier molecular orbitals of C-O-Mo interface structure are mainly localized on the MoSe₂ sheet fragment with an appropriate HOMO-LUMO gap (<4 eV), proving that its conductivity is being greatly enhanced with higher stability. Utilized as an anode for LIBs, it delivers Li-storage capacities of 1208 mAh g⁻¹ after 150 cycles at 1.0 A g …