| Summary: | Transition metal dichalcogenides (TMDs) have attracted widespread attention due to their excellent electrochemical and catalytic properties. In this work, a tungsten (W)-modulated molybdenum selenide (MoSe<sub>2</sub>)/graphene heterostructure was investigated for application in electrochemistry. MoSe<sub>2</sub>/graphene heterojunctions with low-doped W compositions were synthesized by a one-step hydrothermal catalysis approach. Based on the conducted density functional theory (DFT) calculations, it was determined that inserting a small amount of W (≈5%) into the MoSe<sub>2</sub>/graphene heterostructure resulted in the modification of its lattice structure. Additionally, an increase in the distance between layers (≈8%) and a decrease in the adsorption energy of the potassium ions (K<sup>+</sup>) (≈−1.08 eV) were observed following W doping. Overall, the electrochemical performance of the MoSe<sub>2</sub>/graphene hybrid was enhanced by the presence of W. An all-solid-state supercapacitor device prepared using electrodes based on the W-doped MoSe<sub>2</sub>/graphene composite achieved excellent capacitance of 444.4 mF cm<sup>−2</sup> at 1 mV s<sup>−1</sup>. The results obtained herein revealed that the MoSe<sub>2</sub>/graphene hybrid exhibiting low W composition could be valuable in the field of energy storage and isoelectronic doping of TMDs.
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