Abstract: Heterostructures composed of transition metal dichalcogenides (TMD) monolayers hold great promise in structural superlubricity.Recently, NbS2 has been synthesized and its potential as the solid lubricant has been demonstrated.In this study, high-throughput first-principles calculations were conducted to investigate the friction behavior of four NbS2 based heterostructures: NbS2/TiS2, NbS2/MoS2, NbS2/NbSe2, and NbS2/MoSe2 heterostructures, aiming to discover novel superlubricants.Among these, the sliding energy barrier and lateral shear strength of NbS2/TiS2 and NbS2/MoS2 heterostructures are the highest and lowest, resp.The low bonding strength, differential charge d., and large in-plane stiffness of NbS2/MoS2 heterostructures result in lower frictional forces and friction coefficients under various normal loads.Furthermore, under the load of 1nN, the friction coefficient (0.0011) at the interface of NbS2/MoS2 heterostructure approaches the superlubricity threshold of 0.001, highlighting its superlubricity.Addnl., it has been proven that the Moire ́superlattice formed by interlayer distortion can effectively reduce interlayer friction, and the sliding energy barrier of the rotating NbS2/TiS2 and NbS2/MoS2 heterostructures is reduced to about 1/100 and 1/500 of the initial heterostructure, resp.These predictions underscore the potential of NbS2/MoS2 heterostructures as promising candidates for atomically thin solid lubricants.