Ion Size Research Articles

Topological Defect-Regulated Porous Carbon Nanoribbon for High-Performance Potassium-Ion Batteries.

Potassium-ion batteries (PIBs) using carbonaceous anode materials have attracted a great deal of research interest. However, the large atomic size of potassium ions inevitably leads to huge volume expansion and the collapse of anodes during intercalation, which greatly hinders rate performance and cycling life. In this work, carbon nanotube-derived porous N-doped carbon nanoribbon (CNR) bundles are designed as an anode for PIBs. These CNR materials are in rich defects which provide fast channels for charge transport and abundant active sites for potassium ion storage. The CNR materials exhibit a maximum capacity of 441.4mAhg-1 at a current density of 0.2Ag-1 after 200 cycles as well as a highly reversible capacity of 263.6mAhg-1 at a current density of 5.0Ag-1 even after 1000 cycles. This work provides guidance for the structure design of nanoribbon materials for high-performance PIBs.

Evaluation of Multidentate Ligands Derived from Ethyl 1,2,4-triazine-3-carboxylate Building Blocks as Potential An(III)-Selective Extractants for Nuclear Reprocessing.

Bis-1,2,4-triazine ligands are amongst the most promising soft N-donor ligands for the partitioning of trivalent actinides from trivalent lanthanides; a key separation proposed in the future reprocessing of spent nuclear fuels. In an effort to improve the extraction properties of these benchmark ligands, we propose herein a general ligand design approach that is inspired by the field of drug discovery, and we apply it to a new class of ligands in which the bidentate 3-(2-pyridyl)-1,2,4-triazine unit of the benchmark ligands is replaced by a bidentate 1,2,4-triazine-3-carboxamide unit. A series of nine novel ligands were synthesized by reactions of readily available ethyl 1,2,4-triazine-3-carboxylate building blocks with different polyamine cores and evaluated for their ability to extract and separate Am(III) and Cm(III) from Eu(III). One of the reported ligands can co-extract Am(III) and Eu(III) from nitric acid into cyclohexanone, albeit with no selectivity between the metal ions. NMR titration experiments suggested that ligand 23 b formed a chiral 1 : 1 complex species with La(III) but not Lu(III) or Y(III), suggesting the coordination cavity of the ligand is sensitive to the size of the metal ion. The structures and thermodynamic parameters for the proposed complexes were further supported by DFT calculations.

Bound Charge Layering Near a Spherical Ion: Moving Beyond Born Theory.

The response of aqueous solvent to a dissolved ion is analyzed in terms of the bound charge, the net charge of the solvent in the vicinity of the solute. The total amount of bound charge is , where Qion is the charge of the ion and ϵ is the solvent dielectric constant, in both continuum and molecular theory. Aqueous solvation involves an inner layer of bound charge way over this value, followed by another layer that almost or over compensates the first layer, and so on. We demonstrate how layering of charge explains the strong solvation response of aqueous solvent. Born theory, in which the ion resides in a cavity within a dielectric continuum, places all the bound charge on the cavity surface. Without accounting for bound charge layering, it cannot describe the strong aqueous solvation response. The only adjustable parameter in Born theory is the cavity radius, and unphysically small values of the radius are required to match the Born prediction to the actual solvation free energy. We propose a simple analytical model for aqueous solvation of a spherical ion that incorporates bound charge layering. We point out which parameters are expected to be solvent-specific and transferable between different solutes, while other parameters should depend upon ion and solvent size. The solvation energy from finite, periodically replicated simulations must be corrected to describe an ion at infinitely dilution. We present a very simple correction, and demonstrate its accuracy.

Close‐Packed One‐Dimensional Coordination Polymer Cathode with Fast Kinetics for Sodium‐Ion Batteries

AbstractSustainable sodium‐ion batteries (SIBs) have gained tremendous attention; however, the large‐sized Na+ poses serious challenges on the development of inorganic‐based cathodes. To overcome the issues, metal–organic electrode materials are appealing because they combine attractive characteristics of organic redox centers (e. g., flexibility, highly reversible redox properties, fast kinetics (regardless of size and charge of guest ions), structural/redox tunability, and resource abundance) with structural stability arising from metal‐ligand coordination. Herein, a one‐dimensional copper−benzoquinoid coordination polymer (CP), [CuL(Py)2]n, (LH4=1,4‐dicyano‐2,3,5,6‐tetrahydroxybenzene, Py=pyridine) is investigated as cathode for SIBs. As opposed to most CPs reported for SIBs which possess high porosity and surface area, this close‐packed CP can deliver discharge capacity as high as 277 mAh g−1 at 2C (~523 mA g−1), and at extremely high rates of 50C and 300C (~13 and 78 A g−1), reversible capacities of 131 and 74 mAh g−1 still can be delivered, respectively. The transport kinetics of Na+ in [CuL(Py)2]n is found to be even faster than that of Li+ despite the close‐packed structure. The mechanistic and kinetic studies have been performed. The findings gained in this work undoubtedly unravel a potential design strategy for high‐performance metal–organic electrode materials for emerging post‐Li‐ion batteries.

Real-Time Estimation of CO2 Absorption Capacity Using Ionic Conductivity of Protonated Di-Methyl-Ethanolamine (DMEA) and Electrical Conductivity in Low-Concentration DMEA Aqueous Solutions

The present study investigates the real-time estimation of CO2 absorption capacity (CAC) based on the electrical conductivity (EC) of low-concentration di-methyl-ethanolamine (DMEA) solutions (0.1–0.5 M). CO2 absorption experiments are conducted to measure the variation in CAC and EC during CO2 absorption, revealing a strong correlation between the two properties. The ionic conductivity of DMEAH+ formed during absorption is calculated to be 53.1 S·cm2/(mol·z), which is found to be larger than that of TEAH+ and MDEAH+. This can be attributed to the smaller molar mass and higher ionic mobility of DMEAH+. A significant finding is that the measured EC (ECM) of the DMEA solutions consistently demonstrates a lower value than the theoretically predicted value. This discrepancy is due to the larger ionic size of DMEAH+, which results in a reduction in the real mean ionic activity coefficient. This effect becomes more pronounced with increasing DMEA concentration. Consequently, a higher CAC is required to produce the same change in EC at higher amine concentrations. Based on these findings, an empirical equation is devised to estimate CAC from ECM in solutions of constant DMEA concentration. This equation will be employed as a practical approach for the in situ monitoring of CO2 absorption using DMEA aqueous solution.

Ion Size, Electron Rate and Transfer Coefficient Effect on Hetrocharge Redox Couple (+1,0) for 2‐D Microdisk, Potential Application for Lithium Ion Battery

AbstractNumerical finite element simulations were conducted to study the electrochemical reaction in a mixture of hetrocharge redox couple in the presence of a supporting electrolyte as a potential application in lithium ion battery, occurring on both parallel and non‐parallel two dimensional (2‐D) microdisk electrodes. Ion size of supporting electrolyte and electron transfer rate by engineering of electrode types have significant effect on electrical storage. This study represents the first‐time exploration of the electrochemical behavior for hetrocharge +1,0 redox couple in presence of supporting electrolyte on a non‐parallel 2D microdisk. Impedance spectra were calculated for the electrochemical reaction on the non‐parallel 2D microdisk under varying concentrations of the redox couple and supporting electrolyte. COMSOL simulation were extended to investigate the effects of electron rate and transfer number on the Impedance spectrum, as well as the concentration of all ions and electrical potential within the electrical double layer area for the 2‐D microdisk. Analytical expressions were derived to describe the potential and concentration profiles in the double layer area, specifically for the electrochemical reaction involving hetrocharge redox couple +1, 0 on a 2‐D parallel microdisk in the presence of the supporting electrolyte. The study explored the influence of different types of supporting electrolytes, namely KF and KBr, on the impedance spectrum, concentration profile, and electrical potential profile within the electrical double layer area for the non‐parallel 2‐D microdisk. General trend of numerical impedance spectrum result with the ion size of supporting electrolyte is agreement with the available experimental data.

Effect of alkali metal sulfates on hydration properties of alpha-calcium sulfate hemihydrate for 3D printing

Three-dimensional printing (3DP) technology is an important means of achieving decorative convenience, personalization, and functional integration for future building construction. However, the setting time and hydration process of calcium sulfate hemihydrate (HH) present chanllenges for the 3DP application. This study aims to investigate the accelerating effect of alkali metal sulfates accelerators on the hydration transformation of HH into calcium sulfate dihydrate (DH). The setting time, conductivity, Ca2+ ion concentration, size distribution, and zeta (ζ) potential of gypsum slurries with different accelerators were measured. The results demonstrated that the accelerators significantly enhanced the hydration process of αlpha-calcium sulfate hemihydrate (α-HH). On the effect of accelerators, the setting times of gypsum slurries containing 30 wt% lithium sulfate (LS), sodium sulfate (NS) and potassium sulfate (KS) were accelerated by 82.56 %, 86.06 % and 97.13 %, respectively, compared to the control sample. The crystal particle sizes of hydration products decreased, and the absolute values of ζ potential increased to 1.85 mV, 3.1 mV, and 5.3 mV, respectively. The X-ray photoelectron spectroscopy (XPS) analysis revealed a shift in the peak values of the hardened specimens towards higher electric fields. This was accompanied by improved ion dispersion within the slurry, resulting in enhanced supersaturation of calcium sulfate dihydrate and crystallization of the crystal nuclei. Thus, the suitable accelerators can effectively achieve rapid solidification and hardening of high-fluidity gypsum slurries.

Designing Tin and Hard Carbon Architecture for Stable Sodium‐Ion Battery Anode

The lack of anodes stability is one among key barriers to the widespread commercialization of sodium‐ion batteries (SIBs). This is attributed to graphite, a well‐known common anode material for a range of commercial batteries including lithium‐ion batteries (LIBs), which limits the insertion of sodium (Na) ions due to their large ionic size. Tin (Sn) has shown its potential as a suitable anode material because it exhibits high capacities in conversion and alloying reactions. However, it endures significant volumetric expansion and slower reaction rates during sodiation. To overcome these challenges, this work presents a novel anode material for SIBs where a 2D layered architecture of Sn with a hard carbon (HC) buffer layer is engineered using physical vapor deposition technique. This novel anode (SnHT/HC) exhibits a high initial capacity of 470 mAhg−1 and an exceptional retention of 438 mAhg−1 after 3000 cycles at 0.2C, with 99 % Coulombic efficiency. SnHT/HC testing at varying fast charge and discharge C‐rate of 5C, 10C, 15C, and 50C has shown promising results. Better electron transport and reduced volumetric changes are perceived to enhance the overall performance of SnHT/HC electrodes.

Investigating the effect of finite ionic size and solvent polarization on induced charge electro-osmosis around a perfectly polarizable cylinder

Many industrially relevant microfluidic applications use concentrated solutions of macro-molecular solutes dissolved in polar solvents like water, which are typically deployed at high voltages. In this study, we investigate the effect of finite ionic sizes and solvent polarization on induced charge electro-osmotic flow around a perfectly polarizable cylinder, at high electric field strengths and ionic concentrations. The flow is actuated by means of a direct current electric field, and the step response of various flow parameters are studied numerically. Finite ionic sizes, defined through a steric factor ν, are modeled using the modified Poisson–Nernst–Planck model. Additionally, a field-dependent permittivity, characterized by a solvent polarization number A, accounts for molecular re-orientation effects. Our findings reveal an ion-size modulated decrement in charge concentration in the electrical double layer and an augmentation in the electric field. Remarkably, the resulting flow velocities increase with ion size. Solvent polarization, on the other hand, results in a marked reduction in flow velocities. Steric effects, however, dominate over a large range of parameter space (applied voltage and bulk ionic concentration) as compared to solvent polarization. Finally, we demonstrate that unequal ionic sizes result in flow asymmetries at the steady-state, thereby generating net electro-phoretic motion of suspended particles.

Unraveling the transport mechanism of trace organic compounds through loose nanofiltration membranes

Loose nanofiltration (LNF) membranes have demonstrated exceptional efficacy in removing trace organic pollutants (TrOCs) due to their distinctive structure and efficient solute transport characteristics. Despite significant advancements, the mechanism underlying solute transport within LNF membranes remain to be further elucidated. In this study, the Donnan-Steric Pore Model with Dielectric Exclusion (DSPM-DE) was employed to predict the selectivity and permeability of customized LNF membranes, with these theoretical predictions substantiated through filtration experiments utilizing particles of diverse sizes and charges. The observations reveal that when the pore size considerably exceeds the ionic sizes, the selective transport of organic pollutants and charged ions is predominantly governed by size exclusion rather than electrostatic repulsion. Moreover, in the selective transport of neutral and charged organic pollutants, charged pollutants are preferentially intercepted via electrostatic repulsion, whereas neutral pollutants are primarily influenced by convection and diffusion processes, resulting in partial interception. In addition, the ionization degree of organic substances directly affects the contribution of electrical migration to the retention rate. These observations will provide critical insights into the key solute mass transport processes for the efficient removal of TrOCs using LNF membranes.

Metal Nanoparticles for Simultaneous Use in AC Magnetic Field Hyperthermia and Magnetic Resonance Imaging.

Magnetic nanoparticles (MNPs) are produced for both diagnosis and treatment due to their simultaneous availability in magnetic resonance imaging (MRI) and magnetic hyperthermia (MHT). Extensive investigations focus on developing MNPs for individual MHT or MRI applications, but the development of MNPs for theragnostic applications has received very little attention. In this study, through efficient examination of synthesis conditions such as metal precursors, reaction parameters, and solvent choices, we aimed to optimize MNP production for effective utilization for MHT and MRI simultaneously. MNPs were synthesized by thermal decomposition under 17 different conditions and deeply characterized by transmission electron microscopy (TEM), x-ray diffraction (XRD), and x-ray photoelectron spectroscopy (XPS). The heating efficiency of MNPs under an alternating current (AC) magnetic field was quantified, while MRI performance was evaluated through agar phantom experiments. Our findings highlight the crucial role of benzyl ether in metal ion reduction and size control. Metal-doped iron oxide MNPs displayed promise for MHT, whereas Mn-doped iron oxide MNPs exhibited enhanced MRI capabilities. Consequently, five engineered MNPs were considered potential candidates for further studies, demonstrating their dual ability in MRI and MHT.

Preferential Binding of Cations Modulates Electrostatically Driven Protein Aggregation and Disaggregation.

Protein aggregation resulting in either ordered amyloids or amorphous aggregates is not only restricted to deadly human diseases but also associated with biotechnological challenges encountered in the therapeutic and food industries. Elucidating the key structural determinants of protein aggregation is important to devise targeted inhibitory strategies, but it still remains a formidable task owing to the underlying hierarchy, stochasticity, and complexity associated with the self-assembly processes. Additionally, alterations in solution pH, salt types, and ionic strength modulate various noncovalent interactions, thus affecting the protein aggregation propensity and the aggregation kinetics. However, the molecular origin and a detailed understanding of the effects of weakly and strongly hydrated salts on protein aggregation and their plausible roles in the dissolution of aggregates remain elusive. In this study, using fluorescence and circular dichroism spectroscopy in combination with electron microscopy and light scattering techniques, we show that the ionic size, valency, and extent of hydration of cations play a crucial role in regulating the protein aggregation and disaggregation processes, which may elicit unique methods for governing the balance between protein self-assembly and disassembly.

Understanding the Relation Between Intrinsic Parameters of Substituents and Physical‐Chemical Properties of NVP

AbstractNASICON‐type Na3V2(PO4)3 (NVP) is regarded as an intriguing cathode material choice for sodium ion batteries (SIBs) due to its cycling stability and relatively high capacity. However, its voltage and electronic conductivity still need to be improved for larger‐scale fast‐charging applications (e.g. electric vehicles and mobile phones). In this work, we investigate the influence of Vanadium (V) substitution by other environmentally friendly, cheap, and/or high‐valent transition metal (TM) elements on the electrochemical performance of NVP. Density functional theory calculation was used to study the volume change, voltage, conductivity, and redox mechanism during charge/discharge of different compositions. It is found that a substitution of 50% of V by Mn, Mo or W ions resulting in Na3VMn(PO4)3 (NVMnP), Na3VMo(PO4)3 (NVMoP), and Na3VW(PO4)3 (NVWP) significantly alters the cathode materials’ physical and chemical properties, notably decreasing the band gap. In particular, NVMnP has lesser than 1 eV theoretical band gap and provides a higher voltage, while NVWP a much lower voltage in comparison to NVP. This means that NVMnP and NVWP can be promising cathode and anode materials respectively. This work also establishes a relation between fundamental properties of substituents (i.e. ionization energy and ionic size) and the overall performance of NVP.

Critical role of submicropores in lignin-based carbon for enhanced supercapacitive performance in aqueous electrolyte

Lignin-based microporous carbon is prepared by KOH activation method. Nitrogen sorption analysis shows that the specific surface area is 1473 m2 g−1 and the micropore size is mainly distributed at 0.65 nm, leading to a capacitance value of 252 F g−1 in H2SO4 electrolyte. To tune the microstructure for better electrochemical performance, cobalt acetate is introduced in the mixture of lignin/KOH. The catalysis of cobalt acetate reduces the heteroatom content of the final porous carbon, resulting in an increased graphitization degree. Moreover, the microporous structure is also tuned by generating more submicropores with pore size of 0.65–0.85 nm. Even though the specific surface area is only 1543 m2 g−1, the submicropore surface area is increased to 1097 from 662 m2 g−1. With the increased graphitization degree and submicropore content, the prepared porous carbon can accommodate more electrolyte ions, contributing to a specific capacitance of 332 F g−1 in H2SO4 electrolyte. This capacitance value is increased by 31.7 % compared with previous carbon without adding cobalt acetate. The assembled supercapacitor cell can deliver a high energy density of 13.4 Wh kg−1. Our findings provide a guide on the microstructure modulation of porous carbon to match aqueous electrolytes with different ionic size.

Recent Advances in Scandium(III) Triflate Catalysis: A Review

AbstractOver the past three decades, triflate salts have emerged as crucial Lewis acid catalysts in organic synthesis, playing a significant role in cyclization, C−H bond functionalization, and various other reactions. Among these, rare‐earth triflates have garnered attention due to their water compatibility, environmental friendliness, noncorrosive nature, and reusability. In particular, scandium(III) triflate [Sc(OTf)3] stands out as a water‐resistant Lewis acid with remarkable catalytic activity in aqueous environments. Unlike typical Lewis acids such as AlCl3, BF3, and SnCl4, which are decomposed or deactivated by water, Sc(OTf)3 remains stable and effective. Its exceptional Lewis acidity, resilience against hydrolysis, and recyclability make it a prominent green catalyst. The unique stability of Sc(OTf)3 in water is attributed to the smaller size of scandium ions (Sc3+), enhancing its catalytic efficiency. Sc(OTf)3 has a longstanding history in organic synthesis, facilitating a wide range of reactions including aldol, Michael, allylation, Friedel‐Crafts acylations, Diels‐Alder, Mannich, cycloadditions (including cyclopropanation), and cascade reactions. The increasing utilization of Sc(OTf)3 over the past decade underscores the necessity for updated insights. This review provides a concise overview of the versatility of Sc(OTf)3 as a catalyst, focusing on developments from 2017 to 2024.

IMPACT OF Ca DOPING ON THE STRUCTURAL CHARACTERISTICS OF La1-XCaXFe0.5Mn0.5O3

A series of perovskite compounds La1-xCaxFe0.5Mn0.5O3 (x = 0, 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8 and 0.9) were synthesized using the conventional ceramic method. The influence of the Ca-doping on the crystal structure of these compounds was studied using was investigated through X-ray diffraction (XRD) and Raman scattering spectroscopy. XRD analysis revealed that all the samples crystallize in an orthorhombic structure with the Pbnm space group. The variation in lattice parameters, bond lengths and bond angles created by the difference in valence state and ion size due to the Ca-doping leads to the distortion and tilt of octahedra in the samples.

A deep autoencoder for electric double layer capacitance prediction in electrochemical sensors

This study explores the application of a deep autoencoder neural network to accurately predict the electric double layer capacitance from real-world parameters in binary, asymmetric electrolytes under low concentration conditions. By utilizing a modest simulation-based dataset of just 250 samples, the deep autoencoder neural network model developed in this study effectively predicted the capacitance by learning the critical features and relationships of the electric double layer model and encoding this learned representation into a low-dimensional latent space. From the latent variables, the decoder block of the neural network learned to effectively recreate the high-dimensional input. To enhance the model's robustness, prevent overfitting, and better simulate real-world conditions, noise was incorporated into the training and test data. The model demonstrated strong performance across various conditions, such as ionic size, ionic charge, and surface potential, yielding satisfactory results on both clean and noisy test datasets. A key feature of this approach was the mapping of real-world electric double layer parameters to the latent variables of the model, allowing for direct input of physical parameters to predict the electric double layer capacitance. This research highlights the potential of machine learning techniques to expedite the design and analysis of complex multi-physics systems such as electrochemical sensors by reducing the dependence on extensive domain expertise throughout the design process.

Structural and Biological Comparative Studies on M(II)-Complexes (M = Co, Mn, Cu, Ni, Zn) of Hydrazone-s-Triazine Ligand Bearing Pyridyl Arm

The molecular and supramolecular structures of some M(II) complexes (M = Co, Mn, Cu, Ni, Zn) with a hydrazone-s-triazine ligand (BMPyTr) were discussed based on single crystal X-ray diffraction (SCXRD), Hirshfeld and DFT analyses. A new Co(II) complex of the same ligand was synthesized and its structure was confirmed to be [Co(BMPyTr)Cl2]·H2O based on FTIR and UV–Vis spectra, elemental analysis and SCXRD. The geometry around Co(II) was a distorted square pyramidal configuration (τ5 = 0.4), where Co(II) ion is coordinated to one NNN-tridentate ligand (BMPyTr) and two Cl- ions. A Hirshfeld analysis indicated all potential contacts within the crystal structure, where the percentages of O⋯H, N⋯H, C⋯H, and H⋯H contacts in one unit were 11.2, 9.3, 11.4, and 45.9%, respectively, while the respective values for the other complex unit were 10.3, 8.8, 10.6, and 48.0%. According to DFT calculations, the presence of strongly coordinating anions, such as Cl-, in addition to the large metal ion size, were found to be the main reasons for the small M-BMPyTr interaction energies in the cases of [Mn(BMPyTr)Cl2] (260.79 kcal/mol) and [Co(BMPyTr)Cl2]·H2O (307.46 kcal/mol) complexes. Interestingly, the Co(II) complex had potential activity against both Gram-positive (S. aureus and B. subtilis) and Gram-negative (E. coli and P. vulgaris) bacterial strains with inhibition zone diameters of 13, 15, 16, and 18 mm, respectively. Also, the new [Co(BMPyTr)Cl2]·H2O (IC50 = 131.2 ± 6.8 μM) complex had slightly better cytotoxic activity against HCT-116 cell line compared to BMPyTr (145.3 ± 7.1 μM).

Unraveling the Ionic Storage Mechanism of Flexible Nitrogen-Doped MXene Films for High-Performance Aqueous Hybrid Supercapacitors.

2D MXene nanomaterials have excellent potential for application in novel electrochemical energy storage technologies such as supercapacitors and batteries, but the existing pure MXene is difficult to meet the practical needs. Although the electrochemical properties of modified MXene have been improved, the unclear ion storage mechanism still hinders the development of MXene-based electrode materials. Herein, the study develops flexible self-supported nitrogen-doped Ti3C2 (Py-Ti3C2) films by the highly mobile, high nitrogen content, oxygen-free pyridine-assisted solvothermal method, and then deeply investigates the energy storage mechanism of hybrid supercapacitors in four aqueous electrolytes (H2SO4, Li2SO4, Na2SO4, and MgSO4). The experimental results suggest that the Py-Ti3C2 film electrode exhibits a pseudocapacitance-dominated energy storage mechanism. Particularly, the specific capacity of the Py-Ti3C2 in 1M H2SO4 (506 F g-1 at 0.1 A g-1) is 4-5 times higher than other electrolytes (≈110 F g-1), which could be attributed to the substantially higher ionic diffusion coefficient of H+ than those of Li+, Na+, Mg2+ with small ionic size, high ionic conductivity, and fast pseudocapacitance response. Theoretical analysis further confirms that Py-Ti3C2 has strengthened conductivity and electrical double-layer capacitance performance. Meanwhile, it has lower free energy for protonation and deprotonation of functional groups, which gives excellent pseudocapacitance performance.

Structural and optical properties of Ce-stabilized tetragonal phase and intense blue emission of monoclinic phase in ZrO2 nanoparticles

Structural and optical properties of Ce-stabilized tetragonal zirconium dioxide (ZrO2) and intense blue emission of monoclinic ZrO2 are presented in this paper. Nanoparticles of ZrO2 in the stabilized tetragonal and monoclinic phases have been prepared by the solution combustion method. X-ray diffraction studies and Rietveld refinement of the diffraction pattern show the stabilization of ZrO2 in the tetragonal phase (t-ZrO2) with Ce doping. It is the host-dopant ionic size mismatch that leads to lattice distortion and hence the t-ZrO2 stabilized phase. Raman modes confirm the phase transformation from the monoclinic to a tetragonal phase of ZrO2. The presence of oxygen vacancies and surface states in the samples play a role in altering the optical band gap. The dopant Ce-ions create defects/oxygen vacancies, which act as the trapping sites for electrons and holes/the donor and vacancy-related impurity levels. It is transition between these levels or between delocalized conduction bands that lead to band gap reduction. Photoluminescence studies reveal the presence of structural phase transformation dependent emission bands. The monoclinic phase (m-ZrO2) exhibits an intense blue emission originating from the asymmetric and unusual oxygen coordination of Zr in the m-ZrO2. The chromaticity coordinates indicate that the prepared material and adopted strategies are suitable in the field of optoelectronic application.