Simulation of MoS2 crystal structure and the experimental study of thermal decomposition

In this paper, the theoretical calculations of MoS2 crystal geometries, energy band structure, electron density, electron density difference, density of states and Mulliken overlap population were carried out by density functional theory (DFT). The dynamics simulations of MoS2 crystal face (0 0 1) were performed. We obtained the meaningful parameters and explanations to guide the thermal decomposition of MoS2. The experimental results of the thermal decomposition of MoS2 were in accordance with the theoretical calculation results. The production of molybdenum powder by direct decomposition of molybdenum concentrate, as a novel method with short flow, less pollution and low cost, was of guiding significance for the next step of the experimental study of thermal decomposition of MoS2.