The effects of benzene (C6H6) on the radial distribution function, coordination number, spatial distribution function, physical and chemical properties such as density, viscosity, conductivity and transport properties of triethylamine hydrochloride /chloroaluminate ([Et3NH] Cl/AlCl3) ionic liquid were studied by first principle and molecular dynamics simulation. The stable geometry and electronic properties of benzene and ionic liquids, as well as their optimized adsorption on Cu (111) surface were obtained. The density, viscosity and conductivity obtained agreed well with the experimental values. It is found that the adsorption of cations, anions and benzene on Cu (111) surface is physical adsorption, and the adsorption capacity is [Et3NH] > C6H6 > Al2Cl7−. With the increase of benzene concentration, the density of the system decreases gradually, the interaction between cations and anions gradually weakens, resulting in the decrease of viscosity, the enhancement of diffusion and the increase of conductivity. Since the diffusion and adsorption capacity of benzene are greater than that of electroactive ion of Al2Cl7−, benzene would be easier to adsorb on the protruding part of the electrode surface, so as to reduce the effective surface area of the cathode, slow down the reduction speed of Al2Cl7− on the cathode surface and increase the over-potential, so the grain refined deposition layers can be obtained in electrodeposition.
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