Ionic Conduction Process Research Articles

Green polymer electrolyte and activated charcoal-based supercapacitor for energy harvesting application: Electrochemical characteristics

Abstract The aim of this study is to address the growing concern about microplastics in the ocean and their potential harm to human health through ingestion. The MPs issue is largely a result of the increasing demand for electronic devices and their components. To tackle this challenge, the research aimed to develop a green polymer electrolyte that used glycerol as a plasticizing agent to improve ionic conductivity. The polymer host included chitosan and polyvinyl alcohol and was composed of sodium acetate. To evaluate the performance of the polymer electrolyte, various analytical techniques were used, including impedance and electrochemical studies. The ionic conductivity of 7.56 × 10−5 S·cm−1 was recorded. The dielectric property study confirmed the ionic conduction process in the system and revealed the existence of non-Debye type relaxation, as indicated by asymmetric peaks of tanδ spectra. The alternating conductivity exhibits three distinguished regions. The polymer electrolyte was discovered to be electrochemically stable up to 2.33 V and capable of storing energy as a non-Faradaic electrochemical double-layer capacitor (EDLC). The cyclic voltammetry pattern is a leaf like shape. The EDLC was able to be charged and discharged up to 1 V, and it showed cyclability and could be used in low-voltage applications.

LiAsF6 SOLUTIONS IN THE MIXED SOLVENTS OF PROPYLENE CARBONATE – DIMETHYL SULFOXIDE: ELECTRIC CONDUCTIVITY AND ELECTROCHEMICAL STABILITY

The specific conductivities of LiAsF6 solutions in a mixed solvent of propylene carbonate (PC) –dimethyl sulfoxide (DMSO) were measured at temperatures of 253.15, 263.15, 273.15, 283.15, 293.15, 303.15, 313.15, 323.15 and 333.15 K being a ionophore concentration of 0.2 to 1.4 mol / kg. The portion of DMSO in the mixed solvent was varied in the range of (0.2 - 0.75) mole fractions. The specific conductivities of LiAsF6 in DMSO were studied in the temperature range of (293.15 – 333.15) K. Concentration dependences of specific conductivity of the system can be described by the Casteel-Amis equation. The contributions of the solvent and ionophore to the activation energy of the ionic conduction process are determined on the base of the transition state theory. It has been found that the LiAsF6 solutions in a mixed PC – DMSO solvent have a narrower electrochemical window compared to the solutions of this ionophore in pure PC and DMSO solvents.

Simulation of Hybrid All-Solid-State Battery Performance Under Consideration of Ceramic-Polymer Phase Boundaries Using a Physicochemical Modelling Approach

With the growing interest in all-solid-state battery (ASSB) technology for high-energy and high-power applications, the electrochemical performance of cell components and production-related characteristics must be improved to achieve reliable and cost-effective scale-up of laboratory cell concepts [1]. Combining inorganic ceramic and polymer solid electrolytes (SEs) serves to tune the ionic transport and the mechanical properties of composite cathodes [2, 3]. A polymer electrolyte share in the composite cathode is expected to improve the mechanical contact between the cathode active material (CAM) and the SE, resulting in facilitated charge transfer and improved cell performance. Furthermore, polymer SEs serve to overcome the challenges of co-sintering dense composites of CAM and inorganic SE [4, 5].In hybrid cell concepts with polymer- and inorganic ceramic SE, the ionic transport path crosses a ceramic-polymer phase boundary, which leads to additional polarization through charge transfer and ohmic resistance. State-of-the-art literature discusses the influence of ceramic particles in polymer electrolytes, but falls short on the impact of ceramic-polymer phase boundaries on the total cell performance of ASSBs [6, 7, 8].To allow for the simulation of hybrid full cells, a pseudo-two-dimensional (p2D) physicochemical model is introduced within this work. The model is based on the Newman approach, modified with a description for the ceramic-polymer phase boundary [9]. In equilibrium state, the potential drop across the ceramic-polymer boundary was modeled with the Donnan-potential condition as recently proposed by Kim et al. [10]. Under current flow, additional polarization occurs at the interface due to electrochemical charge transfer, which was modeled by the Butler-Volmer equation, and ohmic contact resistance. The conservation of mass and charge over the phase boundary was secured with a current, flux, and a potential boundary condition. A model cell was defined (see figure 1) and parametrized using material-specific values for the ionic and electronic transport characteristics as well as the interface and charge transfer properties. Since the focus of this study was on the ceramic-polymer phase boundary, ideal plating and stripping behavior at the Li-metal anode were assumed neglecting irregular lithium deposition, e.g., lithium dendrite formation. As separator material, the well-known ceramic LLZO SE was modeled. A composite cathode with NMC-622 as CAM and PEO/LiTFSI as polymer electrolyte was assumed. The lower part of figure 1 shows the reduced 1D-model geometry and the ion transport mechanisms in each model domain.The established physicochemical model was applied to identify performance-limiting effects in hybrid ASSBs to conclude on cell designs achieving high energy and power densities.To quantify and localize the polarization contributions in each domain, arising from SE ionic conductivity, diffusion or charge-transfer processes, as well as phase boundaries, the method proposed by Nyman et al. was used [11]. Figure 2 a) shows the results of polarization analysis when simulating a 0.1C charge, while figure 2 b) depicts the results for a 1C charge. Diffusion limitation in the polymer electrolyte led to high concentration gradients in the polymer-phase of the composite cathode, resulting in high diffusion polarization at elevated charging rates as shown in figure 2 b). This determined a critical current density at cell level, which was caused by large Li-ion concentration gradients and a possible depletion of Li-ions near the ceramic separator.The overall cell polarization was further enhanced by the ceramic-polymer phase boundary. For the contact case of LLZO versus PEO/LiTFSI considered here, the equilibrium potential between the phases was calculated according to the theory of Donnan to 31 mV.Since a wide range of values for the contact resistance at the ceramic-polymer interface is reported in the literature [6, 7], ohmic polarization could be important and was therefore evaluated as a function of different contact resistances. A critical contact resistance was determined to achieve the requirements for future battery technologies regarding energy and power density. Figure 1

Realizing Scalable Nano-SiO2-Aerogel-Reinforced Composite Polymer Electrolytes with High Ionic Conductivity via Rheology-Tuning UV Polymerization.

Polymer electrolytes for lithium metal batteries have aroused widespread interest because of their flexibility and excellent processability. However, the low ambient ionic conductivity and conventional fabrication process hinder their large-scale application. Herein, a novel polyethylene-oxide-based composite polymer electrolyte is designed and fabricated by introducing nano-SiO2 aerogel as an inorganic filler. The Lewis acid-base interaction between SiO2 and anions from Li salts facilitates the dissociation of Li+. Moreover, the SiO2 interacts with ether oxygen (EO) groups, which weakens the interaction between Li+ and EO groups. This synergistic effect produces more free Li+ in the electrolyte. Additionally, the facile rheology-tuning UV polymerization method achieves continuous coating and has potential for scalable fabrication. The composite polymer electrolyte exhibits high ambient ionic conductivity (0.68 mS cm-1) and mechanical properties (e.g., the elastic modulus of 150 MPa). Stable lithium plating/stripping for 1400 h in Li//Li symmetrical cells at 0.1 mA cm-2 is achieved. Furthermore, LiFePO4//Li full cells deliver superior discharge capacity (153 mAh g-1 at 0.5 C) and cycling stability (with a retention rate of 92.3% at 0.5 C after 250 cycles) at ambient temperature. This work provides a promising strategy for polymer-based lithium metal batteries.

Quantum coherence on selectivity and transport of ion channels

Recently, it has been suggested that ion channel selectivity filter may exhibit quantum coherence, which may be appropriate to explain ion selection and conduction processes. Potassium channels play a vital role in many physiological processes. One of their main physiological functions is the efficient and highly selective transfer of K+ ions through the membranes into the cells. To do this, ion channels must be highly selective, allowing only certain ions to pass through the membrane, while preventing the others. The present research is an attempt to investigate the relationship between hopping rate and maintaining coherence in ion channels. Using the Lindblad equation to describe a three-level system, the results in different quantum regimes are examined. We studied the distillable coherence and the second order coherence function of the system. The oscillation of distillable coherence from zero, after the decoherence time, and also the behavior of the coherence function clearly show the point that the system is coherent in ion channels with high throughput rates.

The effect of temperature and bias on the energy storage of a Ru/YSZ/Ru thin-film device

The next generation of all-solid-state thin-film energy storage devices, such as supercapacitors and pseudocapacitors, requires a wide operating temperature range to work under demanding conditions. We have conducted an electrical study of the Ru/YSZ/Ru thin film device to better understand the nature of the ionic conduction processes during the transition from the super-to pseudocapacitive regime as a function of the temperature. Also, it was correlated the storage characteristics of the device to its electrical properties. The complex modulus analysis indicates increased ion mobility with temperature. A DC bias increased the mobility by three orders of magnitude. The activation energy for the ionic mobility without and with DC bias was 1.06 eV and 1.86 eV, respectively. The difference in energy is attributed to the electrostatic repulsion originated by the decomposition of YSZ, the accumulation of ions and vacancies at interfaces, and reactions at the electrode interfaces. Galvanostatic charge-discharge showed a maximum energy density of 200 mWh/cm3 @170 °C. The transition from a super-to a pseudocapacitive behavior occurs at the temperature where redox reactions initiate at electrodes interfaces, as determined by the equivalent circuits for impedance curves. At this point, the increase of energy density becomes steeper.

Effect of Sm3+ Substitutions on the Lithium Ionic Conduction and Relaxation Dynamics of Li5+2xLa3Nb2−xSmxO12 Ceramics

In the present work, we studied the effects of substitutional Sm3+ ions on the ionic conduction properties of Li5+2xLa3Nb2−xSmxO12 (LLN-Sm) ceramics with x = 0.0—0.6. The investigated final ceramics, prepared by solid state reaction, were sintered at 1000 °C for 12 h. XRD investigations showed the formation of the cubic garnet phase for all of the studied samples. The ionic conductivity was found to increase with Sm3+ content, with the highest value of 7.04 × 10−5 S/cm for the Li5+2xLa3Nb2−xSmxO12 sample compared to 7.49 × 10−6 S/cm for the pure LLN sample, both at RT. Lithium ion mobilities of LLN-Sm garnets at different temperatures were estimated. Considerable enhancement of mobility, the main factor leading to ionic conductivity improvement, was obtained for samples with Sm3+ substitutions. Relaxation processes were studied by the electric modulus, and the corresponding activation energy was found to be very similar to the ionic conduction process.

Fast Bulky Anion Conduction Enabled by Free Shuttling Phosphonium Cations.

Highly conductive anion-exchange membranes (AEMs) are desirable for applications in various energy storage and conversion technologies. However, conventional AEMs with bulky HCO3− or Br− as counterion generally exhibit low conductivity because the covalent bonding restrains the tethered cationic group's mobility and rotation. Here, we report an alternative polyrotaxane AEM with nontethered and free-shuttling phosphonium cation. As proved by temperature-dependent NMR, solid-state NMR, and molecular dynamics simulation, the phosphonium cation possesses a thermally trigged shuttling behavior, broader extension range, and greater mobility, thus accelerating the diffusion conduction of bulky anions. Owing to this striking feature, high HCO3− conductivity of 105 mS cm−1 at 90°C was obtained at a relatively lower ion-exchange capacity of 1.17 mmol g−1. This study provides a new concept for developing highly conductive anion-exchange membranes and will catalyze the exploration of new applications for polyrotaxanes in ion conduction processes.

A redox-active ionic liquid manifesting charge-transfer interaction between a viologen and carbazole and its effect on the viscosity, ionic conductivity, and redox process of the viologen.

Redox-active ionic liquids (RAILs) are gaining attention as a material that can create a wide range of functions. We herein propose a charge-transfer (CT) RAIL by mixing two RAILs, specifically a carbazole-based ionic liquid ([CzC4ImC1][TFSI]) as a donor and a viologen-based ionic liquid ([C4VC7][TFSI]2) as an acceptor. We investigated the effect of CT interaction on the physicochemical properties of the CT ionic liquid (CT-IL) using the results of temperature-dependent measurements of UV-vis absorption, viscosity, and ionic conductivity as well as cyclic voltammograms. We employed the Walden analysis and the Grunberg–Nissan model to elucidate the effect of the CT interaction on the viscosity and ionic conductivity. The CT interaction reduces the viscosity by reducing the electrostatic attraction between the dicationic viologen and TFSI anion. It also reduces the ionic conductivity by the CT association of the dicationic viologen and carbazole. The electrochemically reversible responses of the viologens in [C4VC7][TFSI]2 and CT-IL are consistent with the Nernstian and the interacting two-redox site models. Notably, the transport and electrochemical properties are modulated by CT interaction, leading to unique features that are not present in individual component ILs. The inclusion of CT interaction in RAILs thus provides a powerful means to expand the scope of functionalized ionic liquids.

Role of free volumes and segmental dynamics on ion conductivity of PEO/LiTFSI solid polymer electrolytes filled with SiO2 nanoparticles: a positron annihilation and broadband dielectric spectroscopy study.

The limited ionic conductivity of polymer electrolytes is a major issue for their industrial application. Enhancement of ionic conductivity in the poly(ethylene oxide), PEO, based electrolyte has been achieved by loading passive nanofillers such as SiO2 nanoparticles (NPs). To investigate the role of modifications in free volume characteristics and the polymer chain dynamics induced by the loading of passive fillers on the ionic conductivity of the PEO based ternary electrolyte, a systematic investigation has been carried out using positron annihilation and broadband dielectric spectroscopy. As a result of interfacial interactions, the loading of SiO2 NPs alters the semi-crystalline morphology of PEO resulting in a higher crystallinity at lower loadings due to the surface confinement of PEO chains, and the formation of smaller PEO crystallites at higher loadings due to interparticle nanoconfinement. These modifications are accompanied by a decrease in free volume fraction at the lowest loading (0.5 wt%) followed by an increase at higher loadings (≥2.0 wt%). The Almond-West formalism considering two different universalities in different temperature and frequency ranges has been used to explain the ion-conduction process at different NP loadings. The Li ion conductivity is observed to be maximum for a 5.0 wt% loading of SiO2 NPs. The enhancement in ionic conductivity is observed to be directly correlated with the free volume characteristics and segmental dynamics of the PEO matrix, confirming their role in ion transport in polymer electrolytes.

Effects of Heat Treatment and Additive LiF on the Properties of Solid‐State Electrolyte of Li1.5Al0.5Ge1.5(PO4)3

A solid electrolyte of LAGP [Li1.5Al0.5Ge1.5(PO4)3] contained 0.5 wt% LiF was prepared by using low‐volatile raw materials. The effects of different heat treatment conditions (750–900 °C, 4–10 h) and additive (LiF) on the ionic conductivity, structural morphology, and crystal transformation process were investigated in detail. EIS (electrochemical impedance spectroscopies) showed that the ionic conductivity of LAGP contained 0.5 wt% LiF had a highest value of 3.17 × 10−4 S cm−1 with low activation energy (0.31 eV) after treating 825 °C for 6 h, more than LAGP of 2.45 × 10−4 S cm−1. DSC analysis and SEM images indicated that adding a small amount of LiF to LAGP not only can lower the glass transition temperature (from 513 °C to 507 °C) and crystallization temperature (from 622 °C to 605 °C), but also can modify the grain boundary and increase the relative density of LAGP (from 95.8% to 97.7%).

Degradation evaluation by distribution of relaxation times analysis for microtubular solid oxide fuel cells

Distribution of relaxation times (DRT) analysis is a powerful assistant tool for electrochemical impedance spectroscopy (EIS) deconvolution. In the present work, electrode degradation is evaluated by estimation of polarization resistances using DRT analysis. Five or six DRT peaks are detected for anode-supported microtubular solid oxide fuel cells (SOFCs) at 600–650 °C. In a reduction-oxidation (redox) cycling test, the polarization resistance of charge transfer and ionic conduction processes in the anode increases due to the decrease in triple phase boundary (TPB) length. On the other hand, initial electrode degradation is also successfully evaluated using DRT analysis during a galvanostatic test. The rapid growth of nickel grains in the anode and the relatively slow growth of La0.6Sr0.4Co0.2Fe0.8O3-δ (LSCF) grains in the cathode are observed after the test, which corresponds with the increase in the polarization resistance of charge transfer and ionic conduction processes in the anode and that of oxygen surface exchange and diffusion processes in the cathode, respectively.

Electrical Behavior of a Catalyst Composed of Laminar Manganese Oxide Supported on γ-Al2O3.

The electrical characterization of catalysts composed of layered manganese oxide in the form of birnessite supported on γ-Al2O3, which have been successfully used in the combustion of soot, is presented. The results indicate that the electrical conduction and ion conduction processes are influenced by the amount of the active phase. There was also evidence of Grotthuss-type proton conductivity favored by the presence of surface water on the exposed alumina surface. The above is supported by the porous nature of the catalyst in which the surface area varied between 125.2 ± 1.2 and 159.0 ± 1.1 m2/g, evidencing changes in the alumina surface. The conductivity, determined from measurements of impedance spectroscopy, at low frequency showed changes associated with the amount of the active phase. The values ranged from 2.61 × 10−8 ± 2.1 × 10−9 Ω−1·cm−1 (pure alumina) to 7.33 × 10−8 ± 5.9 × 10−9 Ω−1·cm−1, 7.21 × 10−8 ± 5.8 × 10−9 Ω−1·cm−1 and 4.51 × 10−7 ± 3.6 × 10−8 Ω−1·cm−1 at room temperature for catalysts with nominal active phase contents of 5.0, 10.0 and 20.0%, respectively. Such results indicate that it is possible to modulate the electrical properties with variations in the synthesis parameters.

Conduction, relaxation and complex impedance studies on Portland cement mortars during freezing and thawing

The influence of freezing and thawing on the complex electrical impedance of Portland cement mortars is presented with measurements obtained over the bandwidth 20 Hz–1 MHz. Samples were exposed to a cyclic temperature regime within the range −70 °C to +20 °C. In addition to Nyquist plots, the bulk conductivity and permittivity were de-embedded from the impedance measurements and presented in the frequency domain to study ice formation/thawing, and its influence on conduction and polarisation processes within the capillary and gel pore network. The activation energy for bulk ionic conduction and polarisation processes was also established using an Arrhenius relationship and it was shown that hysteresis was present over a significant portion of the thermal cycle. Where hysteresis effects were present, the conductivity of the sample was lower on thawing portion of the cycle than on the freezing. It was also shown that when the bulk conductivity was presented in an Arrhenius format, four distinct regions were identified on the cooling part of the cycle, whereas on the heating part of the cycle only two regions were present. It was found that the contribution of dissipative conduction processes to the overall conduction increased with decreasing temperature and with increasing frequency. The water/cement ratio is shown to have a significant influence on complex impedance measurements, the depression in freezing and melting point of the pore-water and activation energy.

Molecular dynamics simulation of ionic transport and thermodynamic properties in β-PbF2

In this work, a study through the use of molecular dynamics of the ionic conduction processes in lead fluoride in its beta phase, as well as the variation of the specific heat capacity with the temperature increase at constant pressure, is presented. In order to carry out the molecular dynamic simulations, the classic simulation package DL_POLY and the well-known interatomic interaction potentials of Walker et al. were used. This research shows how the calculated ionic conductivity is in agreement with different reported experimental measurements in the non-superionic region; however, this finding presents discrepancies for the superionic region. The molecular dynamics calculations for the specific heat cp in this material show high coincidence in the non-superionic region (300–600 K). Simulations by molecular dynamics show that fluorine ions behave as a liquid flowing through the structure of fixed ions of lead.

Thermal activation of charge carriers in ionic and electronic semiconductor β-AgIVVO3 and β-AgIVVO3@VV 1.6VIV 0.4O4.8 composite xerogels.

Silver vanadium oxide (SVO) and Silver Vanadium Oxide/Vanadium Oxide (SVO@VO) composite hydrogels are formed from the self-entanglement of β-AgVO3 nanoribbons and slightly reduced vanadium oxide (VO) (VV1.6VIV0.4O4.8) nanoribbons; respectively. Starting from randomly distributed nanoribbons within hydrogels, and after a controlled drying process, a homogeneous xerogel system containing tuneable SVO : VO ratios from 1 : 0 to 1 : 1 can be obtained. The precise nanoribbons compositional control of these composite system can serve as a tool to tune the electrical properties of the xerogels, as it has been demonstrated in this work by impedance spectroscopy (IS) experiments. Indeed, depending on the composition and temperature conditions, composite xerogels can behave as electronic, protonic or high temperature ionic conductors. In addition, the electric and protonic conductivity of the composite xerogels can be enhanced (until a critical irreversible point), through the temperature triggered charge carrier creation. As concluded from thermogravimetry, IR, UV-Vis and EPR spectroscopy studies, besides the SVO : VO ratio, the thermal induced oxidation/reduction of V5+ to V4+, and thermally triggered release of strongly bonded water molecules at the nanoribbon surface are the two key variables that control the electric and ionic conduction processes within the SVO and composite SVO/VO xerogels.

Ionic conductivity and crystallization process in the Li2S–P2S5 glass electrolyte

The ionic conductivity of the Li2S–P2S5 glass electrolyte systems strongly depends on the type of precipitated crystalline phases and heat-treatment conditions. To clarify the correlation between ionic conductivity and crystallization behavior, a specific observation technique to visualize the precipitated nanocrystallites via transmission electron microscopy (TEM), and a quantitative method for evaluating the crystallization degree are developed. The 75Li2S·25P2S5 glass exhibits a high conductivity of approximately 7.5 × 10−4 S/cm at a sintering temperature between 120 °C and 180 °C. Above 180 °C, however, conductivity sharply decreases to 1.8 × 10−4 S/cm. In situ TEM observation reveals that this is attributed to the crystallization of the glasses. The crystallization process is mainly characterized by the formation of β-Li3PS4 nanocrystallites precipitated above 180 °C whose size remains intact during further heating until 250 °C. As a result, to achieve high ionic conductivity in the 75Li2S·25P2S5 glass, it is important to realize an amorphous state with the presence of nanocrystallites that would yield a crystallinity degree lower than 5%.

Scalable lattice-strain in preferentially oriented acceptor-doped cerium oxide film and its impact on oxygen ion transport kinetics

Fast ionic conduction through strain engineered heteroepitaxial film have been demonstrated well. However, this effect in the preferentially orientated film remains to be unexplored. Here, we report the effect of interatomic distance between cation-oxygen bonds on the oxygen ionic transport in preferetially (111) oriented Ce0.80Sm0.1M0.1O2-δ (M = Gd, Nd, Pr, La) film over an amorphous quartz substrate. With the increase in ionic radii of dopant cation, the films exhibited a substantial increase in tensile strain with a change in lattice constant (Δa) in the order of ∼1.14% (Δa: 1.14% (Sm3+ + La3+) > 1.04% (Sm3+ + Pr3+) > 0.69% (Sm3+ + Nd3+) > 0.14% (Sm3+) > 0.08% (Sm3+ + Gd3+)) has strong influence on defect association enthalpy (ΔHa) leading to the change in migration energy of oxygen ion during conduction process. Highest conductivity was observed from Ce0.85Sm0.1Nd0.1O2-δ, which is four times greater than that of Ce0.85Sm0.2O2-δ. As a consequence, it is clear that optimum co-dopant is needed to attain the critical ionic radii/tensile strain to achieve the maximum ionic conductivity in the preferentially oriented ceria-based thin film. This work demonstrates the importance of tuning the ionic radii of dopant cation, which can effectively facilitate the optimum expansion of lattice to attain the fast ionic conduction process in (111) oriented thin film based solid electrolyte.

Influence of Mn incorporation on ionic conductivity and dielectric relaxation process in CBD synthesized CdO thin films

We present the influence of manganese incorporation on ionic conductivity and dielectric relaxation mechanism of CdO thin films synthesized by chemical bath deposition (CBD) method. Structural, optical and ac electrical characterization of CdO and Mn:CdO thin films has been carried. The materials were characterized using X-ray diffraction and UV-VIS spectrophotometer. Increase in grain size and decrease in average microstrain in doped films were confirmed from XRD analysis. Decrease in band gap in doped films were observed from spectrophotometric measurements. Impedance spectroscopy analysis confirmed enhancement of ac conductivity with Mn incorporation suggesting an enhancement in charge carrier concentration due to doping. Enhancement in both real and imaginary part of dielectric constant was observed with Mn doping. Cole-Cole plot shows contribution of both grain and grain boundary towards total resistance and capacitance. The overall resistance was found to decrease with Mn incorporation in CdO film. Activation energy to electrical transport process was determined from dc conductivity analysis and migration energy of charge carriers was determined from modulus spectroscopy analysis. The observed results suggest hopping mechanism of charge carriers towards electrical conduction process.

Ionic conductivity in BC3 type boron carbon nanolayers

Studies of ionic conductivity and structuresf in which it can be achieved are of great importance for the development of modern batteries. The use of new materials will allow avoiding such typical disadvantages of batteries as short service life, low capacity and leaks. In this article we present the results of our study of the ionic conductivity in boron carbon nanolayers. We have simulated three types of boron carbon nanolayers containing different amounts of boron. The studies have been carried out using the MNDO method within the framework of the molecular cluster model and the DFT method with the B3LYP functional and the 6–31G basis. To study the ion conduction process we have simulated vacancy formation for each type of the nanolayers and studied the energy and electronic characteristics of these processes. We show that 25% boron substitution is the most energetically favorable for vacancy formation. We have also simulated vacancy migration and determined the thermal conductivity as a function of temperature.