The increasing need for environmentally sustainable and efficient energy storage technologies has intensified interest in alternative electrode materials that can overcome the inherent limitations of conventional inorganic systems. Organometallic compounds (OMCs) have gained considerable attention due to their ability to combine tunable organic architectures with electrochemically active metal centers. This review provides a comprehensive assessment of the structural configurations of OMCs, spanning from molecular complexes to extended frameworks such as metal–organic frameworks, and discusses their electrochemical charge storage behavior influenced by ligand modification and metal-based redox processes. The performance of OMC-based electrodes is evaluated across a range of energy storage platforms, including rechargeable batteries, multivalent ion systems, redox flow batteries, and supercapacitors. Key challenges, particularly those related to electronic conductivity and durability during long-term cycling, are critically analyzed. Finally, future research opportunities are outlined to guide the development of optimized OMC-based materials for high energy density, adaptable, and sustainable energy storage applications.

The performance limitations of conventional and bio derived diesel fuels, particularly poor oxidative stability, cold flow behavior and emission profiles, have intensified the need for effective fuel additives. This review critically evaluates major classes of additives, including antioxidants, cold flow improvers (CFIs), lubricity improvers, cetane enhancers and multifunctional formulations, with main focus on their performance consistency across diverse feedstocks. Comparative analysis reveals that antioxidant additives, particularly phenolic and aminic compounds, demonstrate the most reliable improvement in oxidative stability across all feedstocks. CFIs shows strong feedstock dependence, performing most effectively in paraffinic rich diesel but they exhibit reduced efficiency in biodiesel dominant blends. Cetane enhancers consistently improve ignition quality with relatively low dosage requirements, although their impact on emissions varies with engine conditions. Lubricity improvers are found to be essential for ultra-low sulfur diesel (ULSD), where sulfur removal compromises inherent lubricity, while multifunctional additives offer synergistic benefits but they also have antagonistic interactions under certain conditions. A key contribution of this review lies in integrating performance trends with feedstock chemistry, additive concentration and operational parameters, to identify practical optimization, rather than isolated outcomes. The analysis highlight that no single additive class is universally optimal, instead tailored additive combinations are necessary to balance operability, stability and environmental performance. This work establishes an integrated framework for the rational selection and design of fuel additive systems, and also highlight the emerging directions, to expedite the development of next generation fuel additives.

In current study, we have studied the NbSbXBr (X = S, Se) quaternary substances for optoelectronic and photovoltaic applications. All simulations are performed using full potential linearized augmented plane wave analysis built in computational based on the density functional theory (DFT). The structures of both the substances were relaxed using GGA-PBE functional and optimized lattice parameters of NbSbSBr and NbSbSeBr were obtained via Birch-Murnaghan equation of state. We measured the values of formation energy, octahedral and simulated first principles calculations to confirm the stability of these quaternary substances. Optical properties and electronic band structures were measured by using TB-mBJ, approximations, which divulged that NbSbXBr (X = S, Se) substances are semiconductors with band gaps of 1.49/1.76 eV and 0.78/.0.94 eV, respectively. The outcomes of our elastic investigation show that the substances studied are ductile, mechanically stable, and anisotropic, with flexible structural characteristics. The noticeable absorption in both the visible and ultraviolet regions, coupled with low effective masses, low exciton binding energies, and high device absorption efficiency, emphasizes the promising potential of NbSbXBr (X = S, Se) substances for applications in optoelectronic devices and solar cells.

In this study, the crystal structure, mechanical, electronic, and optical properties of cubic double perovskites Cs 2 TeX 6 (X = Cl, Br) were systematically investigated using density functional theory (DFT) with generalized gradient approximation (GGA), GGA–modified Becke–Johnson (mBJ) functionals. The structural analysis reveals that the shorter Cs–Cl bond lengths, particularly in Cs 2 TeCl 6 , strengthen the metal–chlorine interactions, enhancing the chemical stability of the compounds. The negative formation energy confirms their thermodynamic stability. The electronic structure analysis demonstrates that both materials are indirect bandgap semiconductors with relatively flat conduction and valence bands, characteristic of p‐type charge carriers. The bandgap arises from electronic transitions between Cl‐p orbitals and hybridized (Se‐p, Sn‐p, Te‐p, and Ti‐d) states, which ensures efficient charge transport. The optical properties reveal strong ultraviolet absorption and a high static refractive index, making these compounds promising for optoelectronic and photovoltaic applications. The prominent peak in the real part of the dielectric function within the ultraviolet region minimizes charge carrier recombination, thereby boosting photovoltaic efficiency. Overall, the exceptional stability, favorable semiconducting nature, and robust optical performance of Cs 2 TeX 6 (X = Cl, Br) make these double perovskites strong candidates for next‐generation optoelectronic and solar cell technologies.

Nickel is a toxic and carcinogenic metal, and its existence in water bodies is a major hazard to human and environmental health. Sludge production, high operating costs, and low efficiency at low metal concentrations are some of the shortcomings of conventional nickel elimination treatment strategies like chemical precipitation, ion exchange, and membrane filtration. Nanotechnology effectively removed nickel ions from water. The use of nanotechnology offers an effective route toward the removal of nickel ions (Ni2⁺) from water, and this paper reviews recent advances in nanoadsorbents that are designed for this purpose. Through experimental adsorption studies, surface-functionalization strategies, and isotherm/kinetic modelling, the review highlights that the best carbon-based nanomaterials, metal oxides, biopolymer nanocomposites, and hybrid structures all show better adsorption capacities and faster kinetics compared to bulk materials. Ni2⁺ selectivity is significantly enhanced by functional groups such as amidoxime, carboxyl, thiol, and amine; magnetic nanoadsorbents allow easy separation with stable multi-cycle reuse. Adsorption efficiency is strongly modulated by pH, temperature, contact time, initial metal concentration, and competitive ions, dominated by mechanisms including electrostatic attraction, surface complexation, ion exchange, and chelation. Major challenges lie in limitations in scale-up, production cost, and uncertainties on environmental impacts. Greener synthesis, improvement of regeneration efficiency, and comprehensive toxicity testing are encouraged by the review to promote practical and sustainable applications.

The study investigates the structural, opto-electronic, and thermodynamic properties of quaternary oxyhalides BaScO₂X (X = Br, Cl). Both compounds are thermodynamically and mechanically stable, with optimized lattice constants, negative formation energies, and perovskite-like structures indicated by tolerance factors. The band structure and density of states (DOS) show semiconducting behavior and tunable bandgaps, making them promising for optoelectronic and photovoltaic applications. Bader charge and population analysis reveal partial charge transfer between BaO and ScO bonds, with moderate covalent interaction in the ScOX bonding, ensuring lattice stability and electronic polarization control. Core-level spectroscopy (XPS/XAS) simulations of the elements Ba, Sc, O, Cl, and Br show emission and absorption peaks due to strong hybridization and light-harvesting properties. Electronic transitions from O-2p and X-p to Sc-3d conduction bands contribute to this. The optical spectra demonstrate high visible-UV absorption, a high dielectric constant, and excellent optical conductivity, promoting photon absorption with minimal quenching. The B/G ratio (> 1.75) suggests ductility and structural robustness. These results highlight BaScO₂Br and BaScO₂Cl as excellent candidates for solar energy, optoelectronics, and photonic devices.

In this study, the crystal structure, mechanical, electronic, and optical properties of cubic double perovskites Cs2TeX6 (X = Cl, Br) were systematically investigated using density functional theory (DFT) with generalized gradient approximation (GGA), GGA-modified Becke-Johnson (mBJ) functionals. The structural analysis reveals that the shorter Cs-Cl bond lengths, particularly in Cs2TeCl6, strengthen the metal-chlorine interactions, enhancing the chemical stability of the compounds. The negative formation energy confirms their thermodynamic stability. The electronic structure analysis demonstrates that both materials are indirect bandgap semiconductors with relatively flat conduction and valence bands, characteristic of p-type charge carriers. The bandgap arises from electronic transitions between Cl-p orbitals and hybridized (Se-p, Sn-p, Te-p, and Ti-d) states, which ensures efficient charge transport. The optical properties reveal strong ultraviolet absorption and a high static refractive index, making these compounds promising for optoelectronic and photovoltaic applications. The prominent peak in the real part of the dielectric function within the ultraviolet region minimizes charge carrier recombination, thereby boosting photovoltaic efficiency. Overall, the exceptional stability, favorable semiconducting nature, and robust optical performance of Cs2TeX6 (X = Cl, Br) make these double perovskites strong candidates for next-generation optoelectronic and solar cell technologies.

Double perovskites represent a groundbreaking frontier in the advancement of renewable energy technologies, offering a unique combination of tunable properties that address the growing global demand for sustainable solutions. This study provides a comprehensive exploration of the optical, thermoelectric, thermodynamic, and mechanical properties of Na2TlSbY6 (Y = Cl,Br) using advanced Density Functional Theory (DFT) techniques. We rigorously assess the structural and thermodynamic stability of these materials through a detailed analysis of tolerance factors and formation energies, while their mechanical stability and ductility are validated via elastic constants and Pugh's and Poisson's criteria. Our findings reveal a notable band gap of 2.71 eV for Cs2AgBiCl6, which decreases to 1.76 eV upon the substitution of Cl with Br, driven by pronounced Pd-hybridization effects between anions and cations. A sophisticated investigation into the optical properties-encompassing dielectric constants, absorption spectra, refractive indices, and reflectivity-demonstrates strong absorption across the visible and ultraviolet regions, marking these materials as ideal candidates for high-efficiency solar cell applications.

Halide cubic compounds are benchmark materials for the commercialization of optoelectronic devices. Due to their significant importance in smart technological applications, first-principle calculations were employed to investigate the physical properties (structural, opto-electronic and elastic anisotropic characteristics) of single halide perovskites (RbSrCl3) under varying applied pressures (0-40GPa). Findings indicate that the structural dimensions and unit cell volume decrease with increasing pressure, which is consistent with the literature. The transition from a wide to a narrow bandgap and from an indirect to a direct bandgap enhances the suitability of RbSrCl3 for optoelectronic devices. Covalent bonds between Rb-Sr/Cl and their lengths ranging from 3.92 to 2.94 & Aring; at different pressures were also estimated. Furthermore, RbSrCl3 shows a high static dielectric constant (3.410), strong UV absorption and a reflectance of 6.5-19% in the visible spectrum, making it suitable for optoelectronic devices such as UV detectors, anti-reflection coatings in solar panels, OLEDs, QLEDs and waveguides. Additionally, elevated pressure enhances their optical characteristics, further highlighting their potential for applications in visible and ultraviolet wavelength regions. The formation energy and tolerance factor of RbSrCl3 confirm its thermodynamic and mechanical stability at specific pressures. Hydrostatic pressure significantly influences the mechanical behavior of this semiconductor while preserving its structural integrity. The calculated hardness value of 38.02 at 0GPa suggests that RbSrCl3 is appropriate for conventional applications. Anisotropy index calculations reveal their anisotropic nature, which is further illustrated by 3D contour plots. Thus, nontoxic perovskite (Rb-Sr/Cl3) offers valuable insights for future scientific and industrial applications.

In this study, the double perovskite halides A2LiBiCl6 (A = K, Rb) were proposed as promising lead-free materials for optoelectronic applications. Their structural, electronic, and optical properties were systematically investigated within the framework of density functional theory (DFT). The computed negative formation energies, along with the minimal root mean square displacement (RMSD) values, affirmed the thermodynamic stability of both compounds. Electronic band structure calculations performed using the Tran-Blaha modified Becke–Johnson (TB-mBJ) potential revealed that K2LiBiCl6 and Rb2LiBiCl6 exhibited direct band gaps, making them suitable for optoelectronic device integration. Furthermore, the optical properties indicated high absorption coefficients about 1.45 × 105 cm⁻1 suggesting strong photon-harvesting capabilities. Both materials also displayed low reflectivity and favorable electronic dispersion, which were indicative of efficient charge transport and well-aligned band edge positions. These characteristics collectively underscored the potential of A2LiBiCl6 (A = K, Rb) as environmentally benign alternatives to lead-based perovskites in the development of next-generation optoelectronic devices.

The current work was perform by first-principles calculations of the structural stability, electronic band structure and density of states, and optical responses, of Halide Cubic perovskite AXCl3 (A = Ca, Sr; X = K, Rb) compounds using density functional theory (DFT) within the generalized gradient approximation (GGA). The optimized lattice parameters and ground-state energy calculations confirmed the structural stabilities of these compounds. The electronic structure calculations show that all compounds are indirect band semiconductors, which are excellent candidates for optoelectronic applications. Furthermore, optical responses were investigated, including the conductivity, optical dielectric function, refractive index, reflectivity, and absorption coefficient. The optical dielectric function and refractive index of both materials CaRbCl3 (2.89) and CaKCl3 (2.70) indicate a strong optical response in the visible and ultraviolet regions. In optical reflectivity CaKCl3 and CaRbCl3 exhibit strong reflectance in the UV region with maximum values of 0.80 at 13.29 eV and 0.79 at 13.04 eV, respectively, which are indicated for UV-reflective coatings. Optical Absorption coefficient analysis suggests strong photon absorption in the UV and visible ranges, indicating the potential of these compounds for use in photovoltaic and UV photodetector applications. All elastic responses indicate mechanical stability. These results provide valuable insights into the potential use of AXCl2 compounds in optoelectronic and energy-related applications.

In the present work, the physical properties and hydrogen storage capacity of Sr-based perovskites, XSrH3, where (X = N, Cl, and Mg), are investigated. Every compound has thermal stability and is dynamic in structure. For NSrH3, ClSrH3, and MgSrH3, the corresponding symmetry lattice parameters are 3.701 Å, 3.800 Å, and 3.7328 Å. All compounds exhibit thermodynamic stability, as indicated by the estimated negative formation energy. It has been discovered that Sr-based perovskite compounds exhibit dynamic stability through phonon dispersion analysis. They have been shown to be both mechanically and elastically stable using the mechanical elastic calculation. The bulk modulus, shear modulus, and Poisson’s ratio can all be found using the calculated acquired elastic constant. It was found that all substances are elastically anisotropic and brittle. The examination of the band gap reveals that both exhibit metallic behavior. All substances exhibit their highest levels of conductivity and absorption in the UV region of their optical characteristics.

Metal–organic frameworks (MOFs) are crystalline porous materials created through the coordination of metal centers with organic linkers. Because of their adjustable structures, high surface areas, and versatile chemistry, they have garnered considerable interest as potential candidates for next-generation energy storage technologies. Due to their exceptional surface area, tunable pore structures, and functional modifiability, MOFs have shown remarkable promise in electrochemical devices, particularly supercapacitors. This survey offers a detailed analysis of the physicochemical properties, preparation methods, and classification of MOFs, emphasizing their role as electroactive materials. The effectiveness, scalability, and environmental sustainability of many manufacturing approaches, such as solvothermal, microwave-assisted, electrochemical, and mechanochemical synthesis, are rigorously evaluated. The article also discusses in situ methods used to investigate ion transport and electrochemical behavior, as well as the microscopic processes of charge storage, including electric double-layer capacitance (EDLC) and pseudo-capacitance. The electrochemical performance of single-metal and mixed-metal MOFs, particularly frameworks based on cobalt and nickel, as well as their potential for synergy in hybrid structures, is given special consideration. Lastly, issues with conductivity, stability, and environmental effect are covered, along with current green synthesis trends and potential future directions for high-performance MOF-based supercapacitor design.

Arrangement of atoms in compounds leads to a variety of products (isomers), which can exhibit different responses due to physical and chemical vulnerabilities. Measuring the vulnerability of such isomers of single compound using cost-effective methodologies are embracing. Forgoing-in-view, an attempt has been made to distinguish between two positional isomers, o-Coumaric acid (o-CA) and p-Coumaric acid (p-CA) based on their perturbation effects using a novel Briggs-Rauscher (BR) electrochemical oscillating system (H2SO4–CH₂(COOH)₂–KI–H2O2 tetra-aza-macrocyclic Ni-Complex catalyst ([NiL](ClO4)2) is proposed in this article. The ligand “L” in [NiL](ClO4)2 is 5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene which is highly vulnerable to external perturbation due the presence of pi-bond. Experimental results show that adding equal amounts of the same concentrations of o-CA p-CA separately into the active BR electrochemical oscillator could temporarily cease the oscillations, which then regenerate after inhibition time (tin). However, the tin caused by the o-CA is longer compared to the tin initiated by p-CA. Moreover, when tin was plotted against the concentrations of o-CA p-CA, two distinct linear regression curves were obtained for these isomers over the concentration range of 2.3 × 10–5 mol L−1 2.5 × 10–4 mol L−1, with a correlation coefficient of 0.98, clearly demonstrating the different behaviors of these isomers. Thus, the isomers were successfully distinguished. A mechanistic approach based on Furrow-Cervellati-Amadori (FCA) and Noyes-Field (NF) models was designed and justify the ceasing and regeneration of typical oscillations due to perturbation. Briefly, the intermediate species, HOO⋅ (hydroperoxyl radical), produced during the course of oscillatory reactions, oxidizes additives into their respective quinones.

Lithium-ion batteries (LIBs) are a promising alternative to lead-acid batteries, offering environmental benefits and cost effectiveness. Their performance depends on the development of anode materials with high theoretical capacities and rapid ion diffusion. In this study, we investigated the potential of copper silicide (Cu3Si) as an anode material for LIBs using first-principles calculations. The energy versus volume plot and phonon dispersion analysis confirm its structural stability, further supported by a negative formation energy of -1901.8eV. Electronic structure analysis revealed that Cu3Si is a semiconductor with an indirect bandgap of 1.71eV. Elastic property calculations, including the bulk modulus, Young's modulus, shear modulus, Zener anisotropy factor, B / G ratio and Poisson's ratio, indicate strong mechanical stability with a soft and flexible nature compared to conventional electrode materials. Electrochemically, Cu3Si exhibits excellent cyclic and electrochemical stability, maintaining a relatively stable voltage profile with minimal polarization, good reversibility, and low overpotential. Among the calculated electrode materials, the Cu3Si composite exhibited superior cycling stability, maintaining over 70% of its initial capacity after 500 cycles. This enhanced performance is attributed to its ability to effectively buffer volumetric changes during lithiation, outperforming both silicon and commercial graphite electrodes. Similarly, voltage-capacity analysis revealed that Cu3Si offers a stable voltage profile with minimal polarization, outperforming silicon and graphite in terms of electrochemical reversibility and cycling stability. These characteristics underscore its potential as a high-performance anode material for next-generation LIBs.

Lithium-ion batteries have many advantages in terms of safety and functionality compared to other batteries, which contain toxic heavy metals such as lead, nickel, cadmium, and mercury that are harmful to the environment and pose human health hazards. Herein, molecular dynamics simulations are employed to examine the chemical properties of Li+ when interacting with solid electrolytes, specifically solid electrolytes ethylene carbonate (EC). The coordination number of Li+ in this context is determined to be equal to 4 (n = 4). The distinctive characteristics of the absorption of lithium atoms (Li-atoms) by EC in its equilibrium solvent state and as part of a complex Li+ cluster are also investigated. Vibration spectral analysis is employed to confirm one distinct Li atom with EC. This investigation reveals a noteworthy trend where the interconnection number of EC solvents experiences a distinct increase in direct correlation with a reduction in minimization energy and charge states of Li+ ion. Primarily investigation focuses on optimizing the energy associated with electron affinity and charge of ions in the context of EC solvent. This study exclusively supports the observation of three coordination states of EC calculated in the presence of Li+ (n = 1-4) and B represents the coordination number of the organic solvent ethylene

Titanium dioxide (TiO2) has attracted much attention because of their desirable physicochemical properties especially in the water splitting process. In this work pure and Fe-doped TiO2 compounds are studies theoretically with the help of Generalized Gradient Approximation with the revised Pardew–Burke–Ernzerh (RPBE) exchange–correlation scheme. Total Density of States (TDOS) and Partial Density of States (DOS) were analyzed in detail which show that iron (Fe) and oxygen (O) orbitals hybridize, especially in the region of the doping system conduction band minima for both modes. Additionally, this interaction produces an energy level that effectively reduces the bandgap of the adsorbed system. Optical properties were elucidated which shows that Fe-doped TiO2 system results in high absorption and photoconductivity. Moreover, the results demonstrate low bandgap energy which is suitable for the reduction in water splitting without the need for external energy. Magnetic properties demonstrated that Fe-doped TiO2 systems show very low diamagnetic responses. The calculated elastic properties of Fe-doped TiO2 indicate ductile nature of the material with a strong average bond strength. Fe-doped TiO2 exhibited less microcracks with a mechanically stable composition.

A DFT study of the XSnCl3 compounds (X = Rb CS) was performed using the first principles method to investigate their structural, optical, electrical, and elastic properties using the Perdew-Burke-Ernzerhof (PBE) functional with a Generalized Gradient Approximation (GGA). The results reveal that the investigated band gaps of perovskite are 1.77 eV and 0.956 eV by utilizing the PPE-GGA function. The band structures were also examined by employing the partial density of states (PDOS) and total density of states (TDOS). The calculated part density ofstates and total densities of the states confirmed the degree of electron localization. The obtained lattice parameters were in good agreement with the available experimental and theoretical data. The elastic parameters, such as the anisotropic factor (30.345), bulk modulus RbSnCl3 are (30.345), RbSnCl3 (13.292), Pugh’s ratio for RbSnCl3 (1.54988), and for CsSnCl3 (− 3.02) and Poisson’s ratio (0.26) were calculated. Elastic property measurements revealed that these compounds exhibited ductility, anisotropy, and mechanical stability. The optical features were comprehensively discussed, including the dielectric function, conductivity, absorption, refractivity, and refractive index in the range of 0–10 eV. The dielectric function has been shown to exhibit a wide range of energy (1.86 and 1.56). It is observed that these materials possess high absorption between the 2 and 5 eV and refractive index (2.12and 2.21), due to which it can be deemed as a suitable candidate for optical lenses and optical coating materials applications.

ThCu2X2 structural, electrical, optical, and thermo-electric properties were analyzed using density functional theory, where X stands for N, P, As, Sb, and Bi substances. The energy bandgap is lowered by substituting Bi for the pnictogen components N. According to earlier calculations, all substances are semiconducting and have direct (G-G) and indirect (G-M) bandgaps between 2.49 eV and 0.90 eV. The X-s/p and Ba-f/d levels of the conduction and valence bands must strongly hybridize in order for electrical transport to occur. The dielectric function, ε1(0), as well as the static reflectivity, R(0), exhibit an inverse relationship with the energy bandgap (Eg). At temperatures between 300 K and 800 K, the thermo-electric features were investigated with the BoltzTraP code. Since electron transport is dominated by hole carriers, all substances are p-type materials that are thermo-electric.

In this paper, identification of iron with different oxidation states (Fe(VI), Fe(III) and Fe(II)) was firstly finalized by using a formaldehyde clock system (HCHO -NaHSO3 -Na2SO3), based on the different effects of analytes on the induction period. To put it simply, addition of K2FeO4 into the clock system made the induction period decrease while addition of FeCl3 made the induction period increase. Addition of FeCl2 had no effect on the induction period, but it reduced the slope of pH jump. Thus, these three analytes (K2FeO4, FeCl3 and FeCl2) could be identified in the concentration range of 2.0 x 10-4-1.2 x 10-3 mol L-1. Moreover, the quantitative detection of K2FeO4 and FeCl3 was realized according to the response of the induction period to the analytes concentration. The cyclic voltammetry (CV) results showed that only K2FeO4 and NaHSO3/Na2SO3 had redox reaction. The products obtained from the reactions of analytes with the clock system were characterized by X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) techniques. Finally, the mechanisms of the response of the three analytes on the clock were proposed based on the experimental results.