In Situ Sulfurization for Assembling MoS2/Mo1.33C i‐MXene Heterostructure as Anode in Li‐Ion Batteries

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2D heterostructure materials exhibiting strong synergistic effects hold significant potential for applications in Li‐ion batteries (LIBs). Here, a MoS2/Mo1.33C heterostructure via using thiourea as an annealing agent for in situ sulfurization is prepared. MoS2 is grown directly from Mo1.33C i‐MXene nanosheets to form 3D wrinkled structures. Furthermore, the heterostructure with strengthened interaction between MoS2 and Mo1.33C facilitates Li+ adsorption and enhances structural stability. As an anode for LIBs, MoS2/Mo1.33C heterostructures demonstrate an excellent specific capacity of 884.6 mAh g−1 at 0.05 A g−1 and superior rate performance. Additionally, a reversible capacity of 437.2 mAh g−1 after 500 cycles at 0.5 A g−1 demonstrates excellent reversibility and sustained stability over long cycles. By density functional theory calculations, such enhanced electrochemical energy storage performance is caused by superior conductivity and improved Li‐ion adsorption capability due to the 2H‐MoS2/Mo1.33C heterostructure. Additionally, a full cell based on a MoS2/Mo1.33C heterostructure anode and a commercial NCM811 cathode demonstrates superior rate capability and cycling stability and potential for practical applications. This work presents a new insight into unique MoS2/Mo1.33C heterostructures for high‐performance Li‐ion storage.