关键词: 等离激元金属, MoS2, 分子动力学, 密度泛函理论, 界面性质

Abstract: MoS2 has been expected as a potential material in photocatalytic water splitting, and the efficiency of hydrogen production can be improved by loading the plasmonic Ag nanoparticles. In this work, we focused on investigating the influence of Ag nanoparticles and its temperature rise from the thermoplasmonics effect on the interfacial properties of MoS2-H2O. Based on the fabrication of the model of MoS2 loaded Ag clusters, the interfacial properties such as the interfacial water density, the Helmholtz layer width, the surface electrostatic potential and the water diffusion coefficient were calculated by molecular dynamics at 298-368 K, and the interfacial electron transfer, the adsorption energy, and the desorption time of water molecule were also analyzed by combined with the calculation of density functional theory. The results show that the Helmholtz layer width increases and the surface electrostatic potential decreases when loading Ag nanoparticles on the MoS2 surface. The adsorption energy of water molecules enhances due to the interaction between Ag nanoparticles and water molecules on MoS2 surface, leading to a relative increase in the delamination range of water molecules. With the increase of temperature, the adsorbed water molecules on the surface of Ag/MoS2 decreases, and the delamination range of water molecules as well as their diffusion coefficient increase. Taken into consideration the change in the surface electrostatic potential and the desorption time of water molecules with loading Ag nanoparticles and the temperature rise, the desirable temperature for the interface reaction could be about 328 K.

Key words: Plasmonic metal, MoS₂, Molecular dynamics, Density functional theory, Interfacial properties