Electrode Materials Research Articles

Bidirectional enhancement of output performance of nanogenerators by M-COFs materials

The emergence of nanogenerators, which have the ability to capture mechanical energy from the environment and to collect and transmit tiny energy, is rapidly becoming a hot research topic. The performance of electrode materials is the key to the efficiency of nanogenerators. Covalent organic skeletons (COFs), a class of crystalline organic porous materials with the advantages of large specific surface area, high porosity, tunable structure, and flexible tailorability, have very significant advantages in being used as nanogenerator materials. In this paper, we synthesised two COF materials to investigate the effect of the introduction of active metals on the friction power generation performance of COFs without changing their topology, COF-2 containing zinc ions is capable of generating a short-circuit current of 107.5 µA during friction. The porous structure increases the effective contact area to form a larger charge density, and the introduction of metal ions can accelerate the charge separation and transport. The two bidirectional synergistic effects of the materials significantly improve the output performance of the nanogenerator, and a simple and efficient method is explored for the enhancement of the output performance of COF-based triboelectric nanogenerators.

Boosting BOD/COD biodegradability of automobile service stations wastewater by electrocoagulation

ABSTRACT This study investigates the application of electrocoagulation for enhancing the biodegradability of organic matter in automobile service station wastewater, notorious for its contamination with polyaromatic hydrocarbons, heavy metals, and surfactants. Optimization of key variables such as electrode material, current density, and electrical consumption is conducted, with correlation analysis assessing their impact on water quality. Experimental setups utilize a vertical configuration comprising eight monopolar steel electrode plates as cathodes and eight counter electrodes (either iron or aluminum) connected in parallel. Results indicate that employing iron as the sacrificial electrode significantly increases the biochemical oxygen demand/chemical oxygen demand (BOD/COD) ratio, highlighting the efficacy of heightened power levels in enhancing organic matter degradation. Optimal removal efficiencies, including 87.5 for COD, 96.01 for BOD, and 92.2% for total solids, are achieved at a current density of 42 A/m2 and energy consumption of 360 kWh/m3, while maintaining pH levels between 6 and 9. The findings underscore the potential of electrocoagulation with Fe, Al as anodes, and stainless-steel cathodes as an efficient wastewater treatment approach, particularly for COD, BOD, and solid particle removal, thus contributing significantly to environmental sustainability.

Preparation of high strength and rigidity carbon layer on SiO material surface by dynamic CVD method using gas carbon source C2H2

The main issue in the application of silicon-based negative electrode materials is the inevitable volume expansion, leading to negative electrode material fracture, which severely impacts the performance of batteries. This study employed Chemical Vapor Deposition (CVD) (C2H2@SiO), solid-phase coating method (Pitch@SiO), and liquid-phase coating method (RGFQ@SiO) to coat the surface of SiO materials with a dense amorphous carbon structure. Material property analysis revealed that C2H2@SiO has a relatively small specific surface area (1.8 m2 g−1) and surface carbon increment (2.4 %). It exhibited high reversible specific capacity (1563.4 mAh g−1), high initial Coulombic efficiency (81.45 %), and low volume expansion rate (9.3 %). Mechanical performance testing indicated that the surface carbon layer Young's modulus of C2H2@SiO was the highest (35 GPa), suggesting that using the CVD method to obtain a dense carbon layer can enhance the structural strength of the material. Based on the electrochemical-mechanical coupling theory simulation analysis of the stress during the charge-discharge process of electrode materials, the evolution of concentration and stress field during lithium insertion process was obtained, showing that the coating can further improve the electrochemical and mechanical performance of the negative electrode materials effectively. Additionally, the negative electrode sheets fabricated using sample C2H2@SiO were assembled into 18650 cylindrical batteries, exhibiting excellent cycling performance in 1000 cycles at 25 °C with a capacity retention rate of 85.7 %, along with good rate capability and high/low-temperature performance. The conclusions of this study provide certain guidance for the design and optimization of negative electrode materials for battery electrodes.

An Organic Small Molecule Electrode with Intermolecular Intercalation and Synergistic Effects for High‐Rate Alkali Metal‐Ion Batteries

AbstractDesignable molecular structures, unique ion‐coordination charge storage mechanisms, and resource sustainability enable organic electrode materials to become potential candidates for alkali metal‐ion batteries (AMIBs). Herein, integrating the excellent π–π stacking ability of Hexaazatriphenylene units and strong electron‐withdrawing properties of cyano (C≡N) groups into one moleuce, a π‐conjugated organic compound 1,4,5,8,9,11‐Hexaazatriphenylenehexacarbonitrile (HAT‐CN) is synthesized and systematically investigated as electrodes in Li/Na/K‐ion batteries. Explored by mechanism characterizations and density functional theory calculations, HAT‐CN can provide nine redox‐active sites for Na/K‐ions to intercalate/de‐intercalate, among which six Na/K‐ions are distributed evenly to both sides of conjugated skeletons through intermolecular intercalation and three Na/K‐ions are stored with the synergistic effect of C≡N groups. Employing HAT‐CN as electrodes, AMIBs are found to exhibit high reversible capacities, excellent rate capabilities, and stable cycle performances. After 100 cycles at the current density of 100 mA g−1, Na‐ion batteries present 415.6 mAh g−1 with a capacity fading rate of 1.2% per cycle. Meanwhile, K‐ion batteries maintain 345 mAh g−1 with a coulombic efficiency ≈100%. Li‐ion batteries display superlithiation performances with ultra‐high reversible capacity. This work emphasizes the necessity of comprehensively studying the electrochemical performance of organic electrodes in different secondary battery systems and is conducive to maximizing electrode functionality.

An investigation of the electrochemical characteristics of NiO-Co3O4/graphite/PVDF composites for the development of a supercapacitor with ultrahigh stability

Abstract Supercapacitor is a groundbreaking electrical energy storage technology that falls between batteries and dielectric capacitors which has undergone significant progress in recent years. Among the several elements influencing a supercapacitor's capacitance, the choice of electrode materials plays a crucial role. Nanomaterials formed from transition metal oxides with incorporated 3-D graphite are said to possess high capacitance, conductivity, increased area of active site, distinct redox properties, and several valence shells, making them an appropriate material for electrode synthesis. Therefore, in this study, three composites of NiO and Co3O4 are prepared in the ratio 2:8, 3:7 and 4:6 using facile sol-gel method. To the prepared composites, graphite and PVDF are added in equal quantities. The resultant samples are characterized using XRD, SEM, FTIR and UV-Vis spectroscopy. The samples are further integrated on an FTO electrode and subjected to CV, GCD and EIS for electrochemical study. The highest specific capacitance is obtained for NiO and Co3O4 composite in the ratio 3:7 and is equal to 156.66F/g at a sweep rate of 10 mV/s. This material is further used for a two-electrode study to check the feasibility of a symmetric solid-state device, which demonstrated a specific capacitance of 36F/g with 100% capacitive retention.

Unlocking self-discharge: Unveiling the mysteries of electrode-free Zn-MnO2 batteries with advanced in situ techniques in mild acid aqueous electrolytes

We introduce a novel approach to Zinc-MnO2 battery architecture utilizing a 3D network of carbon nanofibers as both current collector and electrode material, promising enhanced performance and longevity for large-scale energy storage. Employing mild aqueous electrolytes, we address the challenge of managing self-discharge, crucial for short-term energy storage. Advanced coupled characterization techniques, including in-situ EQCM (Electrochemical Quartz Crystal Microbalance) and high-resolution optical microscopy, elucidate self-discharge mechanisms across over multiple length scales. Findings reveal that the self-discharge is mainly at the zinc electrode due to concomitant dissolution of Zinc (corrosion) and HER (Hydrogen Evolution Reaction) phenomena. Interestingly, the corrosion current was estimated irrespective of charging protocol and remains consistent, indicating the independence of zinc corrosion kinetics from the length scale. Finally, the morphology of the zinc layer appears to be critical, suggesting that self-discharge is primarily a chemical process. This innovative design strategy offers the potential for high-performance Zinc-MnO2 batteries with extended cycle life to meet the requirements of large-scale energy storage applications.

Electrochemical boost via thermally reduced graphene oxide for tailoring composite paste electrodes

Carbon-based composite materials are employed in diverse electrochemical applications, such as in catalysis, (bio)molecular sensing, and energy storage. In practice, electrode material needs to be highly conductive to allow high-speed electron transference to electrolyte species and possess high-surface area to obtain greater measured signals and power capabilities, as well as long useful life and stability. In this sense, graphene derivatives emerge as interesting candidates, even more so if they constitute part of practical, economical and versatile paste electrodes.This work presents a detailed analysis of the electrochemical performance of paste electrodes fabricated with multilayer partially reduced graphene oxide (rGO). The rGO was strategically produced via thermal treatment as a key factor that minimizes both mass loss and energy consumption. The results obtained through diffraction, microscopy and spectroscopy techniques show an effective partial reduction in the range of 100 to 400 °C. Furthermore, the enhanced electrochemical performance of rGO was determined by exploring the specific capacitance from cyclic voltammetry (CV) and galvanostatic charge–discharge measurements (GCD) as well as charge transfer resistance via electrochemical impedance spectroscopy (EIS). Our results evidence how an integral performance with suitable chemical, structural and morphological properties achieved for GO heat-treated at 200 °C leads to an improved electronic conductivity when a small part is combined with graphite in paste electrodes. This latter combination provides higher versatility compared to other alternatives since it arises as an economical and effective carbonaceous matrix for (bio)electrochemical sensors, hybrid supercapacitors or other desired nanotechnological applications.

Investigating proton shuttling and electrochemical mechanisms of amines in integrated CO2 capture and utilization

Carbon capture and utilization (CCU) technologies present a promising solution for converting CO2 emissions into valuable products. Here we show how amines, such as monoethanolamine (MEA) and 2-amino-2-methyl-1-propanol (AMP), influence the electrochemical CO2 reduction process in an integrated CCU system. Using in situ spectroscopic techniques, we identify the key roles of carbamate bond strength, proton shuttling, and amine structure in dictating reaction pathways on copper (Cu) and lead (Pb) electrodes. Our findings demonstrate that on Cu electrodes, surface blockage by ammonium species impedes CO₂ reduction, whereas on Pb electrodes, proton shuttling enhances the production of hydrocarbon products. This study provides additional insights into optimizing CCU systems by tailoring the choice of amines and electrode materials, advancing the selective conversion of CO₂ into valuable chemicals.

Rational design of α-MnO2@TiO2 composites for high-performance zinc ions batteries

Aqueous zinc ions batteries (AZIBs) have attracted widespread interest due to their remarkable energy density, non-toxicity, environmental friendliness and low cost. However, the application of MnO2 cathode materials for AZIBs is limited owing to the dissolution of Mn2+, structural collapse and intrinsic poor conductivity. Herein, α-MnO2@TiO2 composites were synthesized via simple hydrothermal and calcination approaches. Some smaller TiO2 were coated on the MnO2 nanorods to form the protective layer. The TiO2 protective layer not only prevents the dissolution of Mn2+ and structural collapse of MnO2, but also enhances the conductivity of the material due to the presence of Ti3+ defects, which increased electrode materials wettability, specific surface area and diffusion rate of Zn2+. In addition, the coating TiO2 causes surface adsorbed oxygen and surface binding defects in α-MnO2@TiO2, and increases surface reactivity and electrochemically active sites, which provides abundant channels and available insertion electrochemically active sites for H+/Zn2+ transport. As a result, α-MnO2@TiO2–2 delivers a high specific capacity of 182.90 mAh g−1 at 1 A g−1 after 600 cycles and outstanding rate capacity of 127.91 mAh g−1 at 5 A g−1. This work provides an idea for exploring high-performance cathode materials for AZIBs.

Dual quenching ECL strategy based on AgInZnS quantum dots and a new co-reaction promoter oxygen vacancy-modified P5AIn/TiO2 for sensitive CEA detection

A novel electrochemiluminescence (ECL) biosensor for the sensitive detection of carcinoembryonic antigen (CEA) was constructed, utilizing environmentally friendly AgInZnS quantum dots (AgInZnS QDs) and a new co-reaction promoter enriched with oxygen vacancies, namely titanium dioxide/poly(5-aminoindole) (Ov-TiO2/P5AIn). The composite of P5AIn and TiO2 significantly enhanced the reaction rate of AgInZnS QDs with tripropylamine (TPrA). In addition, the presence of oxygen vacancies significantly enhances the electron migration rate of the electrode material, leading to more efficient catalysis of TPrA+ generation and a significant enhancement of ECL signals. Furthermore, a dual-quenching sensing strategy was employed using cuprous oxide-triaminophenol (Cu2O@APF) as the quencher, enabling the biosensor to switch. Through dual quenching of the ECL emission from AgInZnS QDs by Cu2O and APF, the biosensor achieves an extremely low “off” state of the ECL signal. Furthermore, a signal amplification strategy driven by the synergistic action of exonuclease III (ExoIII) and restriction endonuclease (Nt.BbvCI) was designed for a dual-site DNA walker, achieving cyclic amplification of the target signal and ECL signal, thereby turning the signal “on” again. The above mechanism significantly improved the specificity and sensitivity of the biosensor for CEA detection. The prepared biosensor exhibits good stability, selectivity, and sensitivity. The linear range for CEA detection is 5 × 10−14 to 10−8 M, with a detection limit of 16 fM. Additionally, the biosensor demonstrates satisfactory analytical capability for CEA in real blood samples. This strategy provides a reliable new approach for the sensitive detection of CEA and other tumor markers.

Enhancing Energy Density in Aqueous Ammonium-Ion Supercapacitors via CuCo2S4@MoS2 Core@Shell Heterostructure Design.

Aqueous ammonium-ion supercapacitors (AASCs) are recognized for their rapid charge-discharge capability, long cycle life, and excellent power density. However, they still confront the challenges of low energy density. To address the above issue, this work proposes a novel strategy involving the establishment of CuCo2S4@MoS2 core@shell heterostructures to enhance the capacity of electrode material. The double electric layer energy storage mechanism of the MoS2 shell facilitates the storage and provision of a substantial ammonium source for NH4 + insertion into CuCo2S4, thereby enhancing the electrochemical performance of AASCs. The density functional theory (DFT) calculations demonstrate that the CuCo2S4@MoS2 core@shell heterostructures exhibit better affinity for NH4 + and improved conductivity. Furthermore, the internal electric field at the heterojunction accelerates NH4 + transfer, thereby enhancing the pseudocapacitive behavior of CuCo2S4. Owing to the abundant active sites and pronounced pseudo-capacitance, the CuCo2S4@MoS2 electrode achieves a specific capacity of 2045 C g-1 at 1 A g-1. With activated carbon (AC) as the negative electrode, the fabricated CuCo2S4@MoS2//AC AASC device attains a specific capacity of 591 C g-1 and an energy density of 83.23Wh kg-1. This work presents a promising new strategy for the next generation of AASCs.

Flower‐Like NiCo/rGO Effective Nanocomposite for High‐Performance Supercapacitors

AbstractNovel electrode materials with unique architectures are always favored to improve the capacity and energy density of supercapacitors. Herein, we have designed a composition of transition metal and reduced graphene oxide (rGO) as advanced electrode for enhanced‐performance supercapacitors. Particularly, a facile one‐pot hydrothermal approach was applied for in‐situ growth of NiCo/rGO composite. It displayed the best electrochemical performance attributing to the three‐dimensional flower‐like architecture in combination with conductive rGO. Among all the electrodes, NiCo/rGO exhibited impressive areal capacitance of 2565 mF/cm2 at a current density of 1 mA/cm2, and a high energy density of μWh/cm2 at a power density of 200 μW/cm2. The electrochemical impedance spectroscopy confirms feasible charge transfer kinetics at the interface with small internal resistance and rapid diffusion, resulting an improved electrochemical performance.

Constructing Co3O4 Nanowire@NiCo2O4 Nanosheet Hierarchical Array as Electrode Material for High-Performance Supercapacitor

The Co3O4 nanowire@NiCo2O4 nanosheet hierarchical array was constructed on Ni foam using hydrothermal and annealing approaches in turn, from which a NiCo2O4 nanosheet could self-assemble on the Co3O4 nanowire. The structure and morphology of the Co3O4 nanowire@NiCo2O4 nanosheet hierarchical array were characterized via XRD, EDS, SEM, and FESEM, respectively. The electrochemical performance of the composite array was measured via a cyclic voltammetry curve, galvanostatic current charge–discharge, charge–discharge cycle, and electrochemical impedance and then compared with the Co3O4 nanowire. The results show that the Co3O4 nanowire@NiCo2O4 nanosheet hierarchical array could reach a high value of 2034 F g−1 at a current density of 2.5 A g−1. After 5000 galvanostatic charge–discharge cycles, the specific capacitance of the Co3O4 nanowire@NiCo2O4 nanosheet hierarchical array could still maintain 94.7% of the original value. Therefore, the Co3O4 nanowire@NiCo2O4 nanosheet hierarchical array would be a desirable electrode material for a high-performance supercapacitor.

Tuning Supercapacitive Behavior of Eri Silk (Philosamiaricini)‐Polyanilne Nanocomposite for Electrodes Applications

ABSTRACTHerein, the synthesis of Polyaniline‐Eri nanosilk fibroin (PANI/ENSF) composite supercapacitor electrode material by utilizing Eri silk (Philosamiaricini) as a raw material and polyaniline (PANI) with H2SO4 as doping acid and (NH4)2S2O8 as an oxidant, via a simple in situ oxidative polymerization technique, with good performance characteristics is reported. The chemical composition of the composites have been studied by using XRD, FT‐IR, UV–vis spectroscopy, Raman spectroscopy, and morphology is studied by SEM. BET analysis reveals that the surface area of composite is 712.10 m2g−1, and BJH analysis shows that the pore size is mainly concentrated between 1.5 and 15.7 nm. The composite shows electrical conductivity of 17.33 × 10−2 Scm−1 (Keithley Model 2000). The electrochemical performances are evaluated by using CV, GCD, and EIS measurements. The three‐electrode system composite shows specific capacitance of about 310.12 Fg−1 at 0.1 Ag−1, which is the highest value being reported, compared to already available polyaniline‐silk composites. Further the studies have been extended to assemble a symmetrical two‐electrode supercapacitor device which also exhibits a high value of specific capacitance of 35 Fg−1 at 5 Ag−1 and 96.12% capacity retention over 5000 cycles. For the first time, this study reports using a Polyaniline‐Eri nanosilk composite to design an efficient supercapacitor electrode.

Novel Fe doped NiO-based electrode material for photoactivated catalyst and supercapacitor application

Pure NiO and Fe-doped NiO NPs were prepared using coprecipitation synthesis for potential usage in supercapacitors and photocatalytic degradation of MB dye. The synthesized materials such as NiO, Fe1%NiO, Fe3%NiO, Fe5%NiO, and Fe7%NiO are efficient photocatalysts. Different characterization techniques like XRD, SEM, EDX, PL, and UVVis spectroscopy were used to examine synthesized nanomaterial. In order to improve the photocatalytic activity, the optical properties of prepared nanoparticles were enhanced by adding Fe into NiO. The optimal sample Fe5%NiO with bandgap 3.21 eV led to the degradation of 95 % of MB dye during the time interval of 120 min. The optimal catalyst's high ratio of surface-to-volume provides many active sites to degrade the pollutant. Cyclic test and reusability were also performed to check the stability of the optimum catalyst. To study the capacitive properties CV, GCD, and EIS techniques were utilized. The greatest specific capacitance of the 5 % Fe-doped NiO is equivalent to 1200 F/g, suggesting a significant increase above other reported materials based on NiO. These nanostructures showed good charging-discharging retention. The high capacitance of these nanostructures has shown that they have potential use in supercapacitors. This study will be helpful for manufacturing innovation.

Anode Glow Discharge Electrolysis Synthesis of Flower-Like α-MnO2 Nanospheres: Structure, Formation Mechanism, and Supercapacitor Performance.

A novel green synthesis strategy-anode glow discharge electrolysis (AGDE) was employed for one-step preparation of α-MnO2 in 2 g L-1 KMnO4 solution, in which Pt needle and carbon rod were regarded as anode and cathode, respectively. The optimal preparation condition is 400 V for 60 min and the power consumption is below 45 W. The XRD, Raman spectra, XPS and EPR proved that α-MnO2 with structural defects (oxygen vacancies) is obtained. SEM and TEM revealed that α-MnO2 shows a flower-like nanospheres with a diameter of 165 nm, which is assembled by many nanosheets. A possible formation mechanism is that the MnO2 is generated via the reduction of MnO4 - by H⋅ and eaq - in plasma-liquid interface. Electrochemical test found that MnO2 nanospheres exhibit a specific capacitance of 365 F g-1 at 1 A g-1, and capacity retention of 79.8 % after 10,000 cycles at 5 A g-1. The assembled asymmetric supercapacitor shows the maximum energy density of 23.1 Wh kg-1 at power density of 1.89 kW kg-1. In brief, AGDE is a simple, facile and green technique for the synthesis of α-MnO2 without adding extra chemicals, and prepared α-MnO2 can be considered as an excellent candidate of electrode materials for supercapacitor.

An insight into the electrode materials of micro-supercapacitors: a review

An insight into the electrode materials of micro-supercapacitors: a review

Tailoring Cationic Cobalt Vacancies in Molybdenum-Cobalt Selenide Derived from POM@ZIF-67 for Enhanced Electrocatalysis in Lithium-Oxygen Batteries.

Slow reaction kinetics during redox reactions limits the utilization of the high theoretical energy density of lithium-oxygen batteries (LOBs). Vacancy engineering, a potential strategy for modulating active sites, is critical in the development of high performance catalysts. This study investigates cobalt vacancies in Mo-CoSe2 nanoparticles created by selenization of phosphomolybdic acid (POM) embedded into zeolitic imidazolate framework-67 (ZIF-67). The nanomaterial exhibits an outstanding electrochemical performance, characterized by high specific capacitance and excellent cycle durability. The LOBs with cobalt vacancies in the Mo-CoSe2 electrode material exhibit a discharge capacity of 21 836 mAh g-1 at a current density of 100 mA g-1 and exhibit stable cycling performance over 194 cycles at 300 mA g-1. Additionally, density functional theory (DFT) calculations suggest that the presence of cobalt vacancies increases the distance between the surface selenium atoms and the subsurface cobalt atoms. In addition, cobalt vacancies modify the electronic structure of the d-orbitals, lowering the energy barriers of the reaction and accelerating the reaction kinetics by improving the adsorption of the reactants. The research introduces a strategy for the rational design of efficient cathode materials in LOBs.

Metal‐Organic Frameworks (MOFs) for Glucose Sensing: Advancing Non‐Invasive Detection Strategies in Diabetes Management

Effective glucose monitoring is critical for managing diabetes and preventing its associated complications. While commercial glucose monitoring devices predominantly rely on blood samples, emerging research focuses on detecting glucose in alternative biofluids, harnessing advanced nanomaterials. Among these, Metal‐Organic Frameworks (MOFs), composed of metal ions and organic ligands, have garnered significant attention due to their unique properties, including tunable porosity, high surface area, and abundant active sites conducive to glucose interaction. MOFs present a versatile platform for glucose sensing, offering potential in both enzymatic and non‐enzymatic detection methods. This review delves into the recent advancements in MOFs‐based electrochemical glucose sensors, providing a comprehensive analysis of various MOFs and their composites as electrode materials. The discussion highlights the structural attributes, functionalization strategies, and electrochemical performance of MOFs in glucose sensing, emphasizing their role in the development of next‐generation, non‐invasive glucose monitoring technologies. The review provides a comprehensive overview on the application of MOFs and MOFs‐based composites in both enzymatic and non‐enzymatic electrochemical‐based glucose sensing and highlights the synthesis, mechanism, functionalization and development in the detection strategy of MOFs in glucose sensing.

Effect of glycerin on the physical properties of polyvinyl alcohol/sodium alginate blend

Because of the abundance of sodium resources, sodium-ion batteries (NIBs) offer a promising alternative electrochemical energy storage solution. One of the current roadblocks to the development of NIBs technology is a lack of electrode materials capable of reversibly storing/releasing sodium ions for a sufficiently long time. Thus, this work aims to study, theoretically, the effect of glycerin incorporation on polyvinyl alcohol (PVA)/sodium alginate (Na Alg) blend as electrode materials for NIBs. The electronic, thermal, and quantitative structure-activity relationship (QSAR) descriptors of polymer electrolytes based on a blend of PVA and Na Alg and glycerin are the main topics of this work. These properties are examined here using semi-empirical methods and the density functional theory (DFT). Bandgap energy (Eg) is examined because the structural analysis reveals details regarding the interactions between PVA/Na Alg and glycerin. The findings indicate that the addition of glycerin caused the Eg value to drop to 0.2814 eV. The molecular electrostatic potential surface, or MESP, shows the electron-rich and deficit regions throughout the electrolyte system as well as the distribution of molecular charges. Thermal parameters that are studied include enthalpy (H), entropy (ΔS), heat capacity (Cp), Gibbs’ free energy (G), and heat of formation. Additionally, the study examines several QSAR descriptors, such as total dipole moment (TDM), total energy (E), ionization potential (IP), Log P, and Polarizability. The results show that H, ΔS, Cp, G, and TDM increased with increasing temperature and glycerin content. Meanwhile, heat of formation, IP, and E decreased, improving reactivity and polarizability. Additionally, the cell voltage increased to 2.488 V due to glycerin addition. The overall DFT and PM6 calculations of cost-effective PVA/Na Alg based glycerin electrolytes indicate that they can partially replace lithium-ion batteries due to their multifunctionality, but requires further improvement and investigations.