The Effects of Benzene on the Structure and Properties of Triethylamine Hydrochloride/Chloroaluminate

Crystals

Qingxiang Yuan¹  Guocai Tian¹  Huanhuan Du¹ 

[1] State Key Laboratory of Complex Non-Ferrous Metal Resource Clean Utilization, Faculty of Metallurgical and Energy Engineering, Kunming University of Science and Technology, Kunming 650093, China;

关键词: ionic liquids;    triethylamine hydrochloride/chloroaluminate;    benzene;    first principles;    molecular dynamics;    microstructure;   

DOI  :  10.3390/cryst11121532

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown