Mixed Ionic Liquids Research Articles

Molecular simulations of understanding the Zn2+ ion structure, dynamics and thermodynamic properties in water in ionic liquids

We utilize all-atom molecular dynamics simulations to explore the intermolecular structure, dynamics and thermodynamic properties of Zn2+ ions in water-in-ionic liquid. Two ionic liquid systems featuring the same cation 1-ethyl-3-methyl-imidazolium [EMIM]+ and distinct anions tetrafluoroborate [BF4]− and hexafluorophosphate [PF6]− are considered. We consider the water (H2O) mole fractions (x) varying from 0.33 to 0.71. We observe a significant interactions of Zn2+ ions with water in the case of [BF4]− when compared to [PF6]−. On the other hand Zn2+ ions mobility rises more in [EMIM]+[BF4]− as compared to [EMIM]+[PF6]− with x. Higher self-diffusion (D) of Zn2+ ions is seen in the case of [EMIM]+[BF4]−. The ionic conductivity (σ) of [EMIM]+[BF4]− is greater compared to [EMIM]+[PF6]− with the rise in x. Overall, this article furnishes in-depth molecular-level insights into the behaviour of Zn2+ ions in the presence of water mixed ionic liquid electrolytes.

Preparation of microelectrode based on molecularly imprinted monolith using ionic liquids as functional monomers for specific separation and enrichment of phenolic acids

Efficient and specific isolation and capture of phenolic acids (PAs) in complex samples is challenging due to its high polarity. In this study, combining the merits of porous monolith, ionic liquids, molecularly imprinted polymer and electroenhanced solid-phase microextraction (EE-SPME), a new sample pretreatment method was developed for the selective isolation and extraction of PAs. Using vanillic acid (VA) as template molecule, mixed ionic liquids including 1-allyl-3-methylimidazoliumbis[(trifluoromethy)sulfonyl]imide and N,N,N-trimethyl-1-(4-vinylphenyl)methanaminium chloride were chosen as dual functional monomers, a molecularly imprinted monolith-based microelectrode (MBM) was in-situ fabricated. Under the EE-SPME format, the extraction behaviors and specific recognition performance of MBM towards VA and its structural analogues were investigated in detail. Results revealed that the exertion of electric field during extraction period increased the imprinted factors from 1.57–1.77 to 1.87–2.23. Under the beneficial parameters, a sensitive and reliable approach for the quantification of PAs contents in water and fruit juice samples by the combination of MBM/EE-SPME with HPLC technique was developed. The achieved limits of detection ranging from 0.012 μg/L to 0.11 μg/L and 0.042 μg/L to 0.15 μg/L for waters and juices, respectively, and the recoveries with different spiked concentrations in actual sample were 83.1–110 %. In comparison with the existing approaches, the established method presented some characteristics in the analysis of PAs, such as simplicity, high cost-effectiveness, good anti-interference performance, satisfactory sensitivity and low consumption of solvent.

Molecular dynamics simulation study of sodium ion structure & dynamics in water in ionic liquids electrolytes using 1-butyl-3-methyl imidazolium tetrafluoroborate and 1-butyl-3-methyl imidazolium hexafluorophosphate

In this paper, we have performed an all-atom molecular dynamics simulation to understand the structure and dynamics of Na+ ions in water mixed Ionic liquids (Water in Ionic liquid). Two ionic liquid (IL) systems consist of (1) 1-butyl-3-methylimidazolium [BMIM] tetrafluoroborate [BF4] and (2) 1-butyl-3-methylimidazolium [BMIM] hexafluorophosphate [PF6] were considered in this work. We understand various inter-molecular structures and dynamic and thermodynamic behaviours of Na+ ions in the water-mixed IL systems. The water (H2O) mole fractions (x) varied from 0.33 to 0.71. The neat ILs [BMIM][BF4] and [BMIM][PF6] pairwise radial distribution functions show a decrease with an increase in x. The [BMIM][PF6] exhibits a strong coordination structure with Na+ ions across the entire range of x values. The rdf between the pairs of Na+-[PF6] presents a significant interaction compared to Na+ and [BF4]. The Na + ions manifested greater coordination with H2O In H2O-[BMIM][PF6] compared to H2O-[BMIM][BF4]. The self-diffusion coefficient (D) values of Na + ions increase with the rise in x in both ILs. The D values of Na + ions are 10-fold higher in [BMIM][BF4] than [BMIM][PF6]. The ionic conductivity values are higher for [BMIM][BF4]. Overall, this paper unveils molecular-level insights for understanding the behavior of Na+ ions in the water in ionic liquid systems.

Highly Conductive Doped Fluoride Solid Electrolytes with Solidified Ionic Liquid to Enable Reversible FeF3 Conversion Solid State Batteries

AbstractSolid‐state lithium metal batteries based on fluorinated solid electrolytes have attracted attention due to their safety and stability advantages. However, the fluoride solid electrolytes face the problem of relatively low Li‐ion conductivity due to the lacking of suitable structural prototypes and their corresponding modulation modes. In this work, a chlorine‐doped fluoride solid electrolyte Li3AlF5.87Cl0.13 is developed with high ionic conductivity by thermal fluorination and weak chlorination of mixed ionic liquids. The Cl anion is doped into the cryolite‐like open framework structure, and the electrolyte particle boundaries are decorated by solidified thin‐layer (≈2 nm) ionic liquid. Both the bulk and interface modifications enable the improvement of Li‐ion conductivity to 2 × 10−4 S cm−1 at 30 °C, which is the highest level among fluoride solid electrolytes. The Li3AlF5.87Cl0.13 with residual solidified ionic liquid shows the excellent stability of interface contact with Li metal, and the corresponding Li symmetric cell exhibits a small overvoltage (≈100 mV) with outstanding cycle life (at least 500 h). For the first time, a conversion‐type solid‐state Li/FeF3 battery is developed based on this fluoride electrolyte, delivering a reversible capacity as high as 430 mAh g−1. The existence of natural F‐rich interface promotes the conversion reaction reversibility of FeF3 cathode.

Deep eutectic solvent mixed ionic liquids achieve highly enhanced electromagnetic wave absorption and mechanical properties

The network interactions between ionic liquids and deep eutectic solvents impart exceptional electromagnetic wave absorption and mechanical properties to the gel.

A processable ionogel with thermo-switchable conductivity.

We report an ionogel with thermo-switchable conductivity and high processability based on physical self-assembly of poly(styrene-b-ethylene oxide-b-styrene) (PS-PEO-PS) in mixed ionic liquids composed of thermo-responsive 1,3-dimethylimidazolium bis(trifluoromethanesulfonyl)imide and polymerizable 1-(4-vinylbenzyl)-3-butylimidazolium bis(trifluoromethylsulfonyl)imide, and subsequent chemical crosslinking of the polymerizable component.

Synergetic mixed ionic liquid strategy for comprehensive defect passivation and increased carrier mobility in high-performance green perovskite light-emitting diodes

Metal halide perovskites have recently garnered significant attention owing to their potential in light-emitting diode applications. The performance of perovskite light-emitting diodes (PeLEDs) can be significantly influenced by mitigating the halide vacancy-related defects and optimizing the morphology of the perovskite layer. Achieving defect passivation in perovskites often involves the incorporation of electrically insulating long-chain ligands, which can result in the transformation of the three-dimensional perovskite structure to lower-dimensional structures. This enhances its optoelectronic properties, but reduces the interparticle charge transport, thus limiting the performance of the PeLEDs. This study demonstrates a novel approach for passivating defects by utilizing mixed ionic liquid (IL) additives, namely 1-butyl-3-methylimidazolium tetrafluoroborate (BMIMBF4) and 1-benzyl-3-methylimidazolium tetrafluoroborate (BZIMBF4). The BMIMBF4 enhances carrier mobility, whereas BZIMBF4 enhances the film morphology and improves defect passivation within the perovskite active layer. Consequently, the mixed IL strategy enables improved control over the crystal growth kinetics, alteration of crystallographic orientation, superior defect passivation, and adjustment of the energy band levels. Additionally, this IL-based approach maintains the three-dimensional structure of the perovskite, thus preserving good charge transport properties compared to organic ligands. These combined effects result in high-performance green PeLEDs with a maximum external quantum efficiency of 20.03% and a brightness of 57599.36 cd/m2.

A Multistep, Multicomponent Extraction and Separation Microfluidic Route to Recycle Water-Miscible Ionic Liquid Solvents.

Recycling ionic liquid (IL) solvents can reduce the lifecycle cost of these expensive solvents. Liquid-liquid extraction is the most straightforward approach to purify IL solvents and is typically performed with an immiscible washing agent (e.g., water). Herein, we describe a recycling route for water-miscible ILs in which direct recycling is usually challenging. We use hydrophobic ILs as accommodating agents to draw the water-miscible IL from the aqueous washing stream. A biphasic slug flow of the mixed ILs and water is then separated by using a membrane. The water-miscible IL can then be drawn out from the mixed IL phase with acidified water and dried under vacuum. Both the water-miscible IL and the accommodating agent are then recycled. Here, we demonstrated a proof-of-concept of this process by recycling 1-butyl-3-methylimidazolium trifluoromethanesulfonate (BMIM-OTf) in the presence of the accommodating agent 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (BMIM-NTf2) and acidified water. We then demonstrated the capacity to recycle 1-butyl-1-methylpyrrolidinium triflate (BMPYRR-OTf) from a realistic synthetic application: Pt nanoparticle synthesis in the water-miscible IL.

Fast Ionic Actuators with Silver–Silver Chloride Electrodes and a Mixed Ionic Liquid Electrolyte

Excellent conductivity makes silver (Ag) an attractive electrode and current collector material for a variety of devices, also promising faster soft actuators. However, high reactivity challenges the use of Ag in electrochemical systems, as dendritic growth can create undesired conduction pathways and short‐circuit the oppositely polarized electrodes. The challenge of rapid Ag electrochemical migration is addressed using a mixed mixed‐room temperature ionic liquid (RTIL) system (l‐ethyl‐3‐methylimidazolium bis‐(trifluoromethylsulfonyl)‐imide and trihexyl(tetradecyl)phosphonium chloride) that prevents short‐circuiting by engaging the produced Ag+ ions with Cl− anions. The stability of the system is demonstrated on an ionic actuator using Ag–silver chloride (AgCl) electrodes and a mixed‐RTIL electrolyte. The work demonstrates fast (in 5 s) transfer of a large (0.2 C cm−2) charge to high‐specific‐surface‐area carbon without observable dendritic growth in cycling and good electromechanical performance: 4° s−1 deflection rate at 0.8 V s−1 scan rate. Simple spray‐deposition of the Ag–AgCl electrodes promises scalable and cost‐effective fabrication. The combination of high stability and vast charge capacity encourages the engagement of Ag‐based electrodes for many electrochemical applications involving organic electrolytes also beyond robotics.

Enhanced ionic conductivity in block copolymer electrolytes through interfacial passivation using mixed ionic liquids.

We present a strategic approach for enhancing the ionic conductivity of block copolymer electrolytes. This was achieved by introducing mixed ionic liquids (ILs) with varying molar ratios, wherein the imidazolium cation was paired with either tetrafluoroborate (BF4) anion or bis(trifluoromethylsulfonyl)imide (TFSI) anion. Two polymer matrices, poly(4-styrenesulfonate)-b-polymethylbutylene (SSMB) and poly(4-styrenesulfonyl (trifluoromethanesulfonyl)imide)-b-polymethylbutylene (STMB), were synthesized for this purpose. All the SSMB and STMB containing mixed ILs showed hexagonal cylindrical structures, but the type of tethered acid group significantly influenced the interfacial properties. STMB electrolytes demonstrated enhanced segregation strength, which was attributed to strengthened Coulomb and hydrogen bonding interactions in the ionic domains, where the ILs were uniformly distributed. In contrast, the SSMB electrolytes exhibited increased concentration fluctuations because the BF4 anions were selectively sequestered at the block interfaces. This resulted in the effective confinement of imidazolium TFSI along the ionic domains, thereby preventing ion trapping in dead zones and facilitating rapid ion diffusion. Consequently, the SSMB electrolytes with mixed ILs demonstrated significantly improved ionic conductivities, surpassing the expected values based on the arithmetic average of the conductivities of each IL, whereas the ionic conductivity of the STMB was aligned with the expected average. The methodology explored in this study holds great promise for the development of solid-state polymer electrolytes.

Condensable Gases Capture with Ionic Liquids.

Condensable gases are the sum of condensable and volatile steam or organic compounds, including water vapor, which are discharged into the atmosphere in gaseous form at atmospheric pressure and room temperature. Condensable toxic and harmful gases emitted from petrochemical, chemical, packaging and printing, industrial coatings, and mineral mining activities seriously pollute the atmospheric environment and endanger human health. Meanwhile, these gases are necessary chemical raw materials; therefore, developing green and efficient capture technology is significant for efficiently utilizing condensed gas resources. To overcome the problems of pollution and corrosion existing in traditional organic solvent and alkali absorption methods, ionic liquids (ILs), known as "liquid molecular sieves", have received unprecedented attention thanks to their excellent separation and regeneration performance and have gradually become green solvents used by scholars to replace traditional absorbents. This work reviews the research progress of ILs in separating condensate gas. As the basis of chemical engineering, this review first provides a detailed discussion of the origin of predictive molecular thermodynamics and its broad application in theory and industry. Afterward, this review focuses on the latest research results of ILs in the capture of several important typical condensable gases, including water vapor, aromatic VOCs (i.e., BTEX), chlorinated VOC, fluorinated refrigerant gas, low-carbon alcohols, ketones, ethers, ester vapors, etc. Using pure IL, mixed ILs, and IL + organic solvent mixtures as absorbents also briefly expanded the related reports of porous materials loaded with an IL as adsorbents. Finally, future development and research directions in this exciting field are remarked.

Highly Processable Ionogels with Mechanical Robustness

AbstractCurrently, the increasing needs of conductive ionogels with intricate shapes and high processability by individual requirements of next‐generation flexible electronics constitute significant challenges. Here, the design of highly processable ionogels is reported with mechanical robustness by self‐assembly of a common triblock copolymer into a precursor in functional mixed ionic liquids (ILs) containing conductivity‐enhancing and polymerizable strength‐enhancing components. The subsequent in situ polymerization of the precursor forms physical‐co‐chemical cross‐linked networks, in which the entanglement between physical and chemical cross‐linked networks and microphase separation give rise to mechanical robustness of as‐fabricated ionogel. The viscosity of the self‐assembled precursor can be rationally tuned, which makes the fabrication process compatible with diverse technologies including inkjet printing, spray coating, and 3D printing. By virtue of highly processable capability of the designed ionogels, an auxetic‐structured ionogel can be easily generated using 3D printing, which exhibits greatly improved sensitivity and thus is able to monitor tiny deformations. This study that relies on designing functional mixed ILs as the dispersion phase rather than focusing on synthesizing new‐type polymers establishes a new route for versatile and programmable fabrication of high‐performance ionogels for broader applications.

A High-Performance Li-O2/Air Battery System with Dual Redox Mediators in the Hydrophobic Ionic Liquid-Based Gel Polymer Electrolyte

Lithium–oxygen (Li-O2) batteries have captured worldwide attention owing to their highest theoretical specific energy density. However, this promising system still suffers from huge discharge/charge overpotentials and poor cycling stability, which are related to the leakage/volatilization of organic liquid electrolytes and the inefficiency of solid catalysts. A mixing ionic liquid-based gel polymer electrolyte (IL-GPE)-based Li-O2 battery, consisting of a 20 mM 2,5-di-tert-butyl-1,4-benzoquinone (DBBQ) 40 mM N-methylphenothiazine (MPT)-containing IL-GPE and a single-walled carbon nanotube cathode, is designed for the first time here. This unique dual redox mediators-based GPE, which contains a polymer matrix immersed with mixed ionic liquid electrolyte, provides a proper ionic conductivity (0.48 mS cm−1) and effective protection for lithium anode. In addition, DBBQ, as the catalyst for an oxygen reduction reaction, can support the growth of discharge products through the solution–phase pathway. Simultaneously, MPT, as the catalyst for an oxygen evolution reaction, can decompose Li2O2 at low charge overpotentials. Hence, the DBBQ-MPT-IL-GPE-based Li-O2 battery can operate for 100 cycles with lower charge/discharge overpotentials. This investigation may offer a promising method to realize high-efficiency Li-O2/air batteries.

Modulating water cluster formation by the hydrophilicity of mixed ionic liquids

Ionic liquids (ILs) have been well known as favorable electrolytes in electrical double layer capacitors (EDLCs) for their unique chemical and thermal properties. However, their stable electrochemical window (EW) will be limited by the adsorption of water. Meanwhile, the state of water molecules in ILs can be modulated by their hydrophilicity, which is adjustable through combining various types of cations and anions. In this work, molecular dynamics simulations were carried out to investigate the behavior and distribution of water molecules in two kinds of ILs 1-butyl-3-methyl-imidazolium bis(trifluoromethylsulfonyl)imide ([BMIM][TFSI]) and 1-butyl-3-methyl-imidazolium acetate ([BMIM][OAc]), as well as their mixture in different ratios. We found that water molecules tend to aggregate in the hydrophobic [BMIM][TFSI] at a molar concentration as low as 0.1. The introduction of hydrophilic anion of OAc profoundly influences the water aggregation because of their strong interactions with water. It is demonstrated that mixing 20% mol OAc can efficiently stabilize water molecules and maintain the relatively good diffusivity of the hydrophobic IL. The results in this work provide not only valuable information to understand the mechanism of water aggregation in mixing ILs, but also a simple strategy to tune the properties of ILs and improve their performance in EDLCs.

Mixed Ionic Liquids as Entrainers for Aromatic Extraction Processes: Energy, Economic, and Environmental Evaluations

Experimental measurements for the vapor–liquid equilibria (VLE) of benzene + 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][NTf2]), benzene + 1-ethyl-3-methylimidazolium ethylsulfate ([EMIM][EtSO4]), and benzene + mixed ionic liquids (ILs) (equimolar [EMIM][NTf2] + [EMIM][EtSO4] mixture) are performed. The non-random two liquid (NRTL) model binary interaction parameters are then obtained by fitting the new VLE data and the liquid–liquid equilibrium data previously reported. The interactions between chemical species are analyzed using quantum chemical calculations and the COSMO-SAC method, and it is found that the interactions between benzene and ILs are strongly attractive. Taking as a reference the industrial process that uses sulfolane as the entrainer, several novel industrial processes are proposed, which involve either pure ionic liquids [EMIM][NTf2] and [EMIM][EtSO4] or their mixtures as the extractant for separating aromatic hydrocarbons (benzene) and paraffins (n-hexane). The optimal operating parameters, such as the number of theoretical stages, the extractant-to-hydrocarbon feed ratio, the reflux ratio, and the feed stage, are determined for the different processes. Steady-state process simulations are performed to evaluate the total annual cost (TAC) and the environmental impact (carbon dioxide emissions). It is shown that significant savings in energy consumption (reduction of 19.6–48.7%), TAC (reduction of 6.3–27.1%), and CO2 emissions (reduction of 17.8–47.6%) can be achieved for the processes that use IL extractants, compared to the process based on sulfolane extractant. The proposed IL extractant and the corresponding process are promising alternatives to conventional solvents and processes for aromatic extraction.

A novel approach to efficient degradation of pesticide intermediate 2,4,5-trichlorophenol by co-immobilized laccase-acetosyringone biocatalyst

In this work, the industrial bacterial cellulose was functionalized by grafting glycidyl methacrylate and dopamine after regeneration with mixed ionic liquids of [AMIM]Cl and [Emim][OAc] and used as support for co-immobilizing laccase and acetosyringone molecule to achieve the recyclable solid spherical biocatalyst. It was found that the pesticide intermediate 2,4,5-trichlorophenol of 20 mg/L could be degraded effectively in water using the biocatalyst microspheres with the degradation efficiency of 98.3% at 30 ℃, which was much higher than that of the microspheres containing laccase without acetosyringone. The seed germination results showed that compared with untreated 2,4,5-trichlorophenol solution, the phytotoxicity of 2,4,5-trichlorophenol solution treated by the biocatalyst microspheres was significantly reduced, leading to the significantly higher seed germination rate. The solid biocatalyst maintained the high catalytic degradation activity for 2,4,5-trichlorophenol in the actual industrial water conditions of lake water, coal washing water, as well as coking wastewater. This study provided a green, safe and efficient approach to removing harmful 2,4,5-trichlorophenol from water.

Multi-cationic ionic liquid combination enabling 86-fold enhancement in frequency response and superior energy density in all-solid-state supercapacitors

Polymer ionic-conductor electrolytes with seamless electrode-electrolyte interface are indispensable for extracting the full potential of all-solid-state electrochemical double layer capacitors. While ionic liquids are among the best ionic conductors in liquid state and offer a wide potential window, translating their ionic mobility and activity to solid-state is important, yet challenging. In this direction, we report a mixed ionic liquid based solid electrolyte with an ionic conductivity of 1 mS/cm that delivers 86-fold higher scan-rate operability and 2.6 times lower relaxation time constant than their individual constituents. Specifically, a flexible polymeric matrix impregnated with a mixture of monocationic (1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide (BMIm TFSI)) and a dicationic ionic liquid (1,4-di(vinylimidazolium) butane bisbromide ([DVIM]Br)) facilitates rapid and extensive formation of electrical double layer when integrated with carbon-based electrodes. The resulting all-solid-sate flexible supercapacitor achieves superior scan rate operability (15,000 mV/s) and ultralow relaxation time constant (7.8 ms), translating to high discharge current density (>1 mA/cm2), energy density (26.4 Wh/kg) and power density (61,127 W/kg). The improved rate capability (~83 %) and energy storage performance is attributed to a synergistic interplay of ionic strength, conductivity and ion mobility of the mixed ionic-liquid that unfold newer avenues towards solid-electrolyte engineering for energy storage devices.

Electrodialytic Universal Synthesis of Highly Pure and Mixed Ionic Liquids.

Ionic liquids (ILs) have attracted significant attention from researchers in various fields as a result of their unique properties. As new and important applications are identified for these materials, there is also a drive to develop methods for accessing a wider range of ILs. However, despite this demand, only a few techniques have so far been reported and, more importantly, general but efficient processes for IL synthesis have been lacking. Thus, it would be beneficial to devise a cost-effective, environmentally friendly means of producing a wide variety of pure ILs. The present work demonstrates a general purpose electrodialysis approach to the formation of highly pure ILs, based on the formation of nine different ILs from various combinations of cations and anions. In each case, the IL is obtained with a purity of greater than 99%. This method offers the advantages of avoiding the use of hazardous organic solvents and eliminating tedious and costly purification processes. Unlike conventional methods, this membrane-based technology also prevents the generation of side products. Mixed ILs have many potential applications, and the present technique readily generates various mixed ILs based on a simple adjustment of the applied current.

Modified COSMO‐UNIFAC model for ionic liquid–CO2 systems and molecular dynamic simulation

AbstractA new predictive molecular thermodynamic model (i.e., modified COSMO‐SAC‐UNIFAC) was first proposed and extended to predict the solubility of CO2 in pure and mixed ionic liquids (ILs) at the temperatures down to 263.2 K. It is interesting to discover that with equimolar amounts, the solubility of CO2 in such 1:1 IL pairs, that is, [A1][B1] + [A2][B2] and [A1][B2] + [A2][B1], was consistent at the same temperature and pressure in the case of exchanging their respective cations and anions. The molecular dynamic (MD) simulation for CO2 + mixed ILs was performed to deeply analyze and explain this intriguing phenomenon. Not only the CO2 gas drying experiment with the ILs ([C2mim][OAc], [C2mim][dca], and [C2mim][OAc] + [C2mim][dca]) as absorbents but also the corresponding process simulation and optimization were made to stress the effectiveness and applicability of the new thermodynamic model. Thus, this work ranges from molecular level to systematic scale.

Separation and recovery of iridium(IV) from simulated secondary resource leachate by extraction - electrodeposition

In this work, a novel extraction–electrodeposition process is employed to separate and recover Ir(IV) from a multi-metal mixed solution comprising Ir(IV), Pt(IV), Fe3+, Al3+, Cu2+, Mg2+, and Ca2+. The mixed ionic liquid ([EBTOA]Br/[Bmim]PF6) can efficiently separate Pt(IV) from Ir(III) once Ir(IV) has been reduced to Ir(III). The separation coefficient of βPt(IV)/Ir(III) was higher than 1.0 × 104. Following Pt(IV) extraction, 30% (w/w) H2O2 was added to the extraction raffinate to oxidize Ir(III) to Ir(IV). The same mixed ILs system was adopted to select IV ely extract Ir(IV) from the extraction raffinate. The electrochemical window of mixed ILs and the optimum Ir(IV) deposition voltage are investigated using cyclic voltammetry (CV). Ir(IV) can be reduced to Ir(0) at an optimal potential voltage of −1.72 V using [EBTOA]Br-Ir(IV)/[Bmim]PF6 as an electrolyte. SEM-EDS, TEM, and XPS analysis demonstrate that a black coating of iridium metal has been deposited on the copper surface. In addition to its excellent extraction efficiency, the proposed method offers low volatility and good stability. Furthermore, DFT calculations have been used to examine the platinum and iridium separation mechanism, as well as to determine the key factors affecting extraction, including bond length, charge density, molecular polarity, and electrostatic potential. The electrostatic potential surface models indicate that the [EBTOA]Br/[Bmim]PF6 system is not capable of extracting Ir(III). This technique has enormous potential for separating and recovering iridium from wasted catalyst leaching liquor.