Abstract
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.
Highlights
Ionic liquid, known as room temperature molten salts, is an ionic system in the liquid state at or near room temperature
The densities of [Et3NH]Cl/AlCl3 and C6H6 at 298.15 K and 0.1 MPa obtained from molecular dynamics simulation are 1.297 g/cm3 and 0.8511 g/cm3 respectively, which are in good agreement with the experimental values of 1.312 g/cm3 [30] and 0.874 g/cm3 [30]
The results of first principle calculation show that the adsorption energy between benzene and metal is stronger than that of aluminum ion, so benzene would be easier to adsorb on 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, which is consistent with the experimental CV curve results [30]
Summary
Known as room temperature molten salts, is an ionic system in the liquid state at or near room temperature. It is usually composed of organic cations and inorganic or organic anions [1,2] It has the characteristics of a good thermal stability, wide liquid temperature range, wide electrochemical window, good conductivity, non-volatile and variable property combination. It has been extensively used in many fields such as metal electrodeposition, electrochemistry, battery and catalysis [3,4,5,6,7,8]. Hall–Héroult process, namely cryolite alumina molten salt electrolysis method, is usually used for industrial production of aluminum [9] It has some disadvantages, such as high-energy consumption, large CO2 emission, and serious equipment corrosion and so on. Recent years, [Et3NH]Cl/AlCl3 has been widely and successfully used in electrochemistry, cell, and catalysis fields [21,22,23,24,25,26,27]
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