Atomic-scale tribological behavior of pressure-induced MoO3(0 1 0)/Ag(1 1 1) heterogeneous sliding interface.

[Display omitted] • Microscopic scale friction between soft metals and 2D materials reconstructed by DFT calculations. • The sliding potential energy and friction force of the MoO 3 (0 1 0)/Ag(1 1 1) heterogeneous sliding interface are anisotropic when sliding along different directions. • Pressure-induced charge redistribution between the interface atoms is the essence of the variation of the tribological properties. The atomic-scale tribological properties of the MoO 3 (0 1 0)/Ag(1 1 1) heterogeneous sliding interface were studied by first-principles calculation method. The interface binding energy, sliding potential energy, friction force, charge density difference, partial density of states, Mulliken bond population and HiRshfeld charge were analyzed, and the essence of the friction was revealed. The results show that the sliding potential energy and friction exhibit anisotropy for the pressure-induced MoO 3 (0 1 0)/Ag(1 1 1) heterogeneous sliding interface. The friction force can be described by the change of the sliding potential energy, and the charge redistribution between interface atoms is the intrinsic reason for the change of tribological properties. This work provides atomic and electronic level insights for understanding the tribological characteristics between two-dimensional materials and soft metals. [ABSTRACT FROM AUTHOR]