▎ 摘　　要

It is very important to understand and control nano friction, which is of great significance in the practical application of nanotechnology. The electronic structures and the atomic-scale friction of the graphene/ZrS2 heterostructure are simulated using first-principles calculations based on the Density functional theory (DFT). The graphene/ZrS2 heterostructure can achieve a range of 10-3 nN for friction force and a range of 10-3 for average friction coefficient the friction force and friction coefficient are further decreased to 1/30 of graphene/ graphene and 1/200 of ZrS2/ZrS2 structures. The calculation results show that graphene/ZrS2 heterostructure can obtain the potential energy surface of extremely small energy fluctuation. Furthermore, graphene/ZrS2 heterostructure provides an important direction for the design of new lubricant two-dimension materials for reducing friction.