Advanced Oxide Research Articles

Revealing the Interplay of Local Environments and Ionic Transport in Perovskite Solid Electrolytes.

Solid-state ionic conduction is significantly influenced by bottleneck sizes, which impede ion diffusion within solid lattices. Using aberration-corrected scanning transmission electron microscopy and multislice electron ptychography, we directly observed that increased La occupancy in the perovskite solid electrolyte Li0.5La0.5TiO3 correlates with reduced bottleneck sizes formed by four oxygen atoms connecting neighboring A-site cages. This correlation was also confirmed in local aperiodic regions, where smaller bottleneck sizes due to increased La occupancies affect the directionality and dimensionality of the Li+ ion conductivity. Furthermore, while prior studies have focused on averaged Li+ ion diffusion across different bottleneck areas or chemical environments, by devising a molecular dynamics (MD)-based methodology, we quantify the diffusivity of Li+ ions through specific bottleneck regions. Atomistic simulations, including nudged elastic band calculations and this MD-based methodology, revealed that larger bottleneck sizes correlate with smaller local migration barriers and higher local diffusivity. This study elucidates the relationship among local chemistry, lattice structure, and Li+ ion transport, providing insights for the design of advanced oxide solid electrolytes.

Synergistic Nanoscale Mn3O4-CoO-Co Heterojunctions for Boosting the Selectivity in Hydrogenation of Nitrostyrenes and Nitroarenes.

Metal-metal oxide interface catalysts are in high demand for advanced catalytic applications due to their multi-component active sites, which facilitate synergistic cooperation where a single component alone cannot effectively promote the desired reaction. Demonstrated herein graphene oxide-supported nanoscale Mn3O4-CoO-Co as highly efficient catalysts for hydrogenation of nitro styrenes/nitro arenes to amino styrenes/arenes under mild reaction conditions (0.5 MPa and 100 °C in 1:1 THF/water). Charge relocalization at the Co-CoO-Mn3O4 heterojunction interfaces, primarily driven by Mn3O4, significantly improves reaction selectivity. Replacing Mn3O4 with MnO or using other supported bimetallic CoMnOx catalysts decreases selectivity, leading to the formation of a mixture of products. The catalyst demonstrated remarkable selectivity in converting nitro groups to amines, even in the presence of highly reactive functional groups such as C=C, O-C=O, C=O, C≡N, chalcones, and halides. It also exhibited high yields, multiple reusability, and a broad substrate scope. This study demonstrates how Mn3O4, in synergy with CoO-Co, fine-tunes selectivity, paving the way for the development of advanced metal-metal oxide interface catalysts to enhance both selectivity and efficiency in organic transformations.

The Role of Powder Used in the Continuous Molding of Alloys

Abstract The aim of the work was to obtain advanced oxide materials, obtained through technologies compatible with sustainable development materials. These materials are used in special operating conditions, such as in the case of continuous steel casting, where there is a temperature difference of over 10000C between the mold wall and the steel crust. These are the lubricating powders for the crystallizer.

The advanced copper oxide coating separator enhances the electrochemical performance of high-rate lithium-ion batteries

The performance and cycle life of Lithium-ion batteries (LIBs) are significantly influenced by the separator, a critical component. Traditional polyolefin separators can no longer meet the growing demand for energy storage. Coating conventional polyolefin separators with electrochemically inert ceramic materials can enhance stability but often increases weight and reduces battery capacity. This study introduces a novel separator coated with copper oxide (CuO), developed through a simple and efficient method. The CuO coating polypropylene (CuO@PP) separator demonstrates superior thermal resistance, enhanced electrolyte absorption, and increased porosity compared to conventional polypropylene (PP) separators. Additionally, the active participation of the CuO coating in electrochemical reactions during the charge-discharge process increases battery capacity. Results indicate that the CuO@PP separator provides an additional capacity of approximately 10 mAh g−1. The battery using the CuO@PP separator exhibited exceptional electrochemical properties in contrast to the traditional PP separator, with a first discharge capacity of 129.8 mAh g−1 at 10 C and a capacity retention rate of 92.4 % over 400 cycles at 10 C. Thus, enhancing the reliability and performance of LIBs by modifying the PP separator with a CuO coating presents a promising approach, offering novel perspectives for designing and manufacturing advanced battery separators.

Cerium-doped construction of oxygen vacancies in IrO2 to promote acidic OER reaction

Proton exchange membrane electrolysis of water is currently recognized in the world as an up-and-coming method for the preparation of green hydrogen energy. Due to its sustainability and low pollution, it has attracted much attention from practitioners recently. The most advanced iridium oxide (IrO2) is the most promising catalyst.However, developing a highly efficient and stable IrO2 catalyst that can adapt to industrial conditions remains a terrific challenge. One of the main problems to be solved is that the slow oxygen evolution reaction(OER) at the anode limits the production of hydrogen. We propose a straightforward method for synthesizing Ce metal-doped IrO2 with a high oxygen vacancy concentration while simultaneously improving the IrO2 catalytic activity and stability.The Ce-doped IrO2 (Ce-IrO2) exhibits a microscopic nanoparticle morphology and a high density of oxygen vacancies, enabling a rapid oxygen evolution reaction (OER) process with a low overpotential of 240 mV at 10 mA·cm-2 and a remarkable stability of over 50 h under acidic conditions.A growing body of research shows a synergistic effect of oxygen vacancies and mental dopants on the adsorption and evolution of active intermediates in the active center so that the oxygen evolution reaction activity of the Ir-based catalyst can be improved. We hope that ourwork will provide a sample method for acquiring catalysts capable of adapting to a wide range of conditions via metal doping.

Synthesis and Ionic Conductivity of Lanthanum-based Ceria Ce1−xLaxO2−δ Electrolytes for Solid Oxide Fuel Cell Applications

In advanced low temperature solid oxide fuel cell (LT-SOFC) technology, we present a comprehensive study on the effects of lanthanum co-substitution in ceria electrolyte. Using a co-precipitation synthesis approach, we successfully incorporated trivalent La ions into the ceria matrix to improve its structural and functional properties. This study investigates La3+ doped CeO2 solid electrolytes (LDC) synthesis and characterization at varying concentrations (0.2, 0.3, 0.4, and 0.5). The materials were characterized using a suite of analytical techniques. X-ray diffraction (XRD) analysis revealed that all samples maintained a cubic fluorite-type structure with evident changes in peak intensity and broadening as La3+ ion concentration increased, indicative of induced lattice defects FT-IR spectra indicated minor modifications in the Ce-O bond vibrational modes. Optical studies demonstrated enhanced absorption in the UV region and a consistent band gap of 3.15 eV across all samples, underscoring the doping's influence on electronic transitions. Scanning electron microscopy (SEM) images highlighted increased grain sizes and improved interparticle connectivity, which is essential for material performance. X-ray fluorescence spectroscopy verified the existence of cerium and lanthanum, proving the successful addition of dopants. Raman spectroscopy also confirmed changes in the structure, indicating alterations in the characteristic vibrational frequencies and a decrease in their intensity as the dopant concentration increased. The conductivity of the material was tested at low temperatures ranging from 573 K to 873 K for use in Solid Oxide Fuel Cells, with the highest conductivity recorded at 0.21 mS/cm at 873 K.

Linear and nonlinear optical studies on successfully mixed vanadium oxide and zinc oxide nanoparticles synthesized by sol–gel technique

Abstract In this study, V2O5, 5ZnO/10V2O5, and ZnO, 10ZnO/10V2O5 nanocomposites were synthesized by the sol–gel method. The sol–gel technique is an important process for the fabrication of advanced oxide materials with desirable catalytic, optical, and structural properties. The varieties and flexibilities of sol–gel techniques help in preparing materials with extremely specific properties. For the presented samples, three types of phases were assessed. The average crystalline size of V2O5, 5ZnO/10V2O5 and ZnO, 10ZnO/10V2O5 nanocomposites were found to be 25, 26, 14.5, and 15.5 nm, respectively. SEM images showed three different shapes of semi-tube, semi-spherical, and semi-flower. The pure samples of V2O5 and ZnO showed semi-tube shapes. 5ZnO/10V2O5 shows a spherical shape with average dimeter of 0.6 µm. Strong dependence of the direct optical band gap was observed on different compositions that varied within the range of (2.33–2.73 eV). Conversely, the indirect values varied within the range of 2.119–2.35 eV. On the other hand, 10ZnO/10V2O5 has semi flower shape with different layers. Optical parameters, such as optical band gap, extension coefficient, tails of localized states, and refractive index, were gauged for these nanocomposites. In addition, the mean refractive index of ZnO is lower than that of V2O5, with differences observed between 5ZnO/10V2O5 and 10ZnO/10V2O5 nanocomposites.

Low-crystalline urchin-like CuCo2O4/rGO composite for high-performance supercapacitor

Abstract To meet the excellent capacity, power density and long lifespan for supercapacitors, developing advanced transition-metal oxide electrode materials is an important topic. Herein, we explored the effect of alkali source hydrolysis on the structural feature of CuCo2O4 during the growing process. It is found that urea with stronger hydrolysis ability leads to better morphology but larger crystalline grain size. Further, the grain size is decreased by introducing reduced graphene oxide (rGO). Consequently, the urea-derived CuCo2O4/rGO composite with urchin-like hierarchy configuration and small crystalline grain size provides a specific capacity of 1664 C g−1 at current density of 1 A g−1, and remains 65.3% of initial capacity when the current density increases to 30 A g−1. The symmetric supercapacitor achieves a high energy density (16 Wh kg−1 at 7200 W kg−1) and cycle stability (93.2% capacity retention after 10 000 cycles at 10 A g−1). This study highlights the inherent relation between the structural feature and synthesis condition.

Low ppm NO2 detection through advanced ultrasensitive copper oxide gas sensor

The imperative development of a cutting-edge environmental gas sensor is essential to proficiently monitor and detect hazardous gases, ensuring comprehensive safety and awareness. Nanostructures developed from metal oxides are emerging as promising candidates for achieving superior performance in gas sensors. NO2 is one of the toxic gases that affects people as well as the environment so its detection is crucial. The present study investigates the gas sensing capability of copper oxide-based sensor for 5 ppm of NO2 gas at 100 °C. The sensing material was synthesized using a facile precipitation method and characterized by XRD, FE-SEM, UV–visible spectroscopy, photoluminescence spectroscopy, XPS and BET techniques. The developed material shows a response equal to 67.1% at optimal temperature towards 5 ppm NO2 gas. The sensor demonstrated an impressive detection limit of 300 ppb, along with a commendable percentage response of 5.2%. Under optimized conditions, the synthesized material demonstrated its high selectivity, as evidenced by the highest percentage response recorded for NO2 gas among NO2, NH3, CO, CO2 and H2S.

Feld-induced modulation of two-dimensional electron gas at LaAlO3/SrTiO3 interface by polar distortion of LaAlO3

Since the discovery of two-dimensional electron gas at the LaAlO3/SrTiO3 interface, its intriguing physical properties have garnered significant interests for device applications. Yet, understanding its response to electrical stimuli remains incomplete. Our in-situ transmission electron microscopy analysis of a LaAlO3/SrTiO3 two-dimensional electron gas device under electrical bias reveals key insights. Inline electron holography visualized the field-induced modulation of two-dimensional electron gas at the interface, while electron energy loss spectroscopy showed negligible electromigration of oxygen vacancies. Instead, atom-resolved imaging indicated that electric fields trigger polar distortion in the LaAlO3 layer, affecting two-dimensional electron gas modulation. This study refutes the previously hypothesized role of oxygen vacancies, underscoring the lattice flexibility of LaAlO3 and its varied polar distortions under electric fields as central to two-dimensional electron gas dynamics. These findings open pathways for advanced oxide nanoelectronics, exploiting the interplay of polar and nonpolar distortions in LaAlO3.

Cationic pre-insertion interlayer engineering of manganese dioxide for highly efficient electromagnetic wave absorption

Interlayer engineering of two-dimensional structural materials provides unique advantages for tuning the electromagnetic properties of metal oxides, injecting unlimited energy into the design of advanced two-dimensional metal oxide electromagnetic wave absorbers. In this study, Manganese dioxide intercalated with alkali metal ions was prepared by a simple molten salt method. The pre-intercalation of ions not only enhances the polarization loss at the heterogeneous interface between cations (point sites) and manganese dioxide (face sites) but also alters the energy band structure of manganese oxide and enhances its electrical conductivity, which in turn enhances the conductive loss of the manganese dioxide. Due to the synergistic effect of multiple polarizations and conductive losses, NaMO exhibits superb electromagnetic wave absorption properties and an effective absorption bandwidth of 5.36 GHz at thinner matched thicknesses. In addition, the RCS simulation result further verifies the excellent electromagnetic wave absorption capability of NaMO. Under the positive incidence of electromagnetic waves, the electromagnetic wave reflection intensity of the metal plate coated with NaMO is effectively reduced. Finally, this work establishes a new way to modulate the electromagnetic properties.

Structural, morphological, optical, and magnetic properties of NiO-added NiCo2O4 electrode materials synthesized by sol-gel, Co-precipitation and ultrasonication methods and their electrochemical supercapacitor response

In this study, NiO-added NiCo2O4 composite samples were prepared using three distinct synthesis methods to study the impact of synthesis technique and NiO addition on the electrochemical performance of NiCo2O4. The chosen methods, sol-gel, co-precipitation, and ultrasonication, represent a range of approaches that yield different particle structures and morphologies. The structural and morphological studies of composite samples were investigated using X-ray diffraction (XRD) and field emission scanning electron microscope (FESEM), respectively. XRD analysis revealed the crystalline composition, revealing the presence of two distinct phases: NiO and NiCo2O4. The Rietveld analysis of the composite samples supports the dual phases in the samples. FESEM analysis confirms the change in size and shape of the particles with the synthesis procedure. Optical properties, measured via UV–visible absorbance spectra, demonstrated that the energy gap varied with the synthesis method. The sol-gel samples exhibited the highest energy gap at 2.20 eV. The magnetic properties were measured using the vibration sample magnetometer (VSM), and the results confirm that the synthesis procedure influences magnetic loops and coercivity. The electrochemical performance of the samples in a 3 M potassium hydroxide electrolyte revealed that the co-precipitation method produced the highest capacitance of 398 Fg-1 at a 10 mV/s sweep rate, indicating superior energy storage capacity compared to pure NiCo2O4. Adding NiO phase to the NiCo2O4 matrix is believed to enhance electrochemical performance by creating additional charge at the grain boundaries, leading to a synergistic effect and improved electron and ion transport. The exceptional electrochemical performance of these composite materials suggests that the synthesis methods and the addition of NiO play a critical role in determining the overall efficiency and applicability of battery-type supercapacitors. These findings pave the way for further research into optimizing synthesis parameters to enhance energy storage capacity and inspire the development of advanced spinel metal oxide composite electrodes for supercapacitors and other energy storage applications.

Self-Catalyzed Synthesis of Length-Controlled One-Dimensional Nickel Oxide@N-Doped Porous Carbon Nanostructures from Metal Ion Modified Nitrogen Heterocycles for Efficient Lithium Storage.

Transition metal oxides with the merits of high theoretical capacities, natural abundance, low cost, and environmental benignity have been regarded as a promising anodic material for lithium ion batteries (LIBs). However, the severe volume expansion upon cycling and poor conductivity limit their cycling stability and rate capability. To address this issue, NiO embedded and N-doped porous carbon nanorods (NiO@NCNR) and nanotubes (NiO@NCNT) are synthesized by the metal-catalyzed graphitization and nitridization of monocrystalline Ni(II)-triazole coordinated framework and Ni(II)/melamine mixture, respectively, and the following oxidation in air. When applied as an anodic material for LIBs, the NiO@NCNR and NiO@NCNT hybrids exhibit a decent capacity of 895/832 mA h g-1 at 100 mA g-1, high rate capability of 484/467 mA h g-1 at 5.0 A g-1, and good long-term cycling stability of 663/634 mA h g-1 at 600th cycle at 1 A g-1, which are much better than those of NiO@carbon black (CB) control sample (701, 214, and 223 mA h g-1). The remarkable electrochemical properties benefit from the advanced nanoarchitecture of NiO@NCNR and NiO@NCNT, which offers a length-controlled one-dimensional porous carbon nanoarchitecture for effective e-/Li+ transport, affords a flexible carbon skeleton for spatial confinement, and forms abundant nanocavities for stress buffering and structure reinforcement during discharge/charging processes. The rational structural design and synthesis may pave a way for exploring advanced metal oxide based anodic materials for next-generation LIBs.

The different types of magnetic coupling achieved via dimensionality control of interfacial charge transfer in cobaltite-cuprate superlattices

The interface effect in artificial oxide heterostructures provides opportunities to engineer and explore desired functionalities associated with spintronic devices. Understanding the basic mechanism behind the interface effect is crucial for possible applications. Herein, charge-transfer-mediated magnetic coupling in LaCoO3/SrCuO2 (LCO/SCO) superlattices is investigated by changing the thickness of the SCO layer, which exhibits dimensional control of the structure transformation from planar-type to chain-type configuration. We found that the LCO/SCO superlattices display obvious soft-hard magnetic coupling when the SCO layer is thin, but the exchange bias effect gradually becomes dominant as thickness increases. As suggested by the x-ray absorption spectrum, electronic charge transfer dependent on SCO thickness is present at the interface of LCO/SCO superlattices. As the SCO is thin, the interaction of interfacial Co4+ and Co3+ results in the soft magnetic layer strongly coupling with the intrinsic hard magnetic layer of the LCO layer. But as the SCO layer thickens, charge transfer reduces, and the soft magnetic properties of the interface are suppressed. Instead, the long-range antiferromagnetic order of the bulk-like planar-type SCO layer couples with the adjacent ferromagnetic layer, leading to the exchange bias effect. Our results reveal an extraordinary spectrum of possibilities to design and engineer multifunctionalities of advanced oxide electronics.

A science‐based mixed oxide property model for developing advanced oxide nuclear fuels

AbstractHerein, a science‐based uranium and plutonium mixed oxide (MOX) property model is derived for determining the properties of MOX fuel and analyzing their performance as functions of Pu content, minor‐actinide content, oxygen‐to‐metal ratio, and temperature. The property model is constructed by evaluating the effect of phonons and electronic defects on the heat capacity and thermal conductivity of MOX fuels. The effect of phonons was evaluated based on experimental datasets related to lattice parameters, thermal expansion, and sound speeds. Moreover, the effect of electronic defects was determined by analyzing oxygen‐potential data based on defect chemistry. Furthermore, the model evaluated the effect of the Bredig transition on the thermal properties of MOX fuel by analyzing the irradiation test results. The derived property model is applied to the performance code to analyze fast reactor fuel pins.

Trace Ti/Mg co-doped O3-type layered oxide cathodes with enhanced kinetics and stability for sodium-ion batteries

O3-type layered oxide cathodes are identified as a promising cathode material for sodium-ion batteries (SIBs) due to their high specific capacity and moderate operating voltage, yet it usually suffers from sluggish Na-ion diffusion and structure instability. Herein, we demonstrate the synthesis of a trace Ti/Mg co-doped NaNi1/3Fe1/3Mn1/3O2 (TiMg-NFM) cathode, in which Ti-ion is distributed in transition metal layers and Mg-ion is doped into sodium layers. The co-doping can enlarge the Na-layer spacing inside the layered structure to reduce Na-ion diffusion barrier. Meanwhile, the structural stability is effectively reinforced via the stronger Ti-O bond and the pillar effect of Mg-ions, further reducing surface side reaction with electrolyte. These merits endow a high reversible capacity of the TiMg-NFM cathode with 144.5 mAh g−1 at 0.1C, and much higher capacity retention of 111.4 mAh g−1 at 5C versus the pristine NFM (62.1 mAh g−1). More impressively, 80.1% of initial capacity can be maintained after 300 cycles at 2C. This work presents a feasible strategy to enhance the reaction kinetics and structure stability for developing advanced O3-type layered oxide cathodes.

G–C3N4–assisted synthesis of ultrafine Mn2O3 nanoparticles embedded into N–doped carbon for advanced lithium–ion battery anode

The construction of advanced transition metal oxide (TMO)/carbon anodes to substitute graphite is always being an enormous challenge for the evolution of lithium–ion batteries (LIBs). Herein, a g–C3N4–assisted pyrolysis strategy is exploited to produce Mn2O3 nanoparticles embedded into N–doped carbon (Mn2O3@NC) hybrids. The results confirm that g–C3N4 plays three critical roles (dispersing agent, pore–forming agent and doping agent) in producing Mn2O3@NC hybrids. In the meantime, it is verified that the feed of Mn source greatly affects the synthesis of Mn2O3@NC hybrids. As a consequence, the resultant Mn2O3@NC–M (M means medium loading of Mn source) reaches a balanced proportion of Mn2O3 and NC, and contemporaneously displays a series of intriguing features, including ultrafine Mn2O3 nanoparticles, large specific surface area, rich mesopores and much high N doping amount. Benefitting from these advantages, the obtained Mn2O3@NC–M shows much enhanced cycling stability and rate performance when engaged as an battery anode.

Enhanced photocatalytic properties of graphene oxide/polyvinylchloride membranes by incorporation with green prepared SnO2 and TiO2 nanocomposite for water treatment

Photocatalytic membranes (PMR) have significant potential for utilization in energy-efficient water purification and wastewater treatment. The integration of membrane filtration's physical separation with photocatalysis's organic degradation is facilitated by their respective capabilities. In the present study, a more advanced graphene oxide (GO) membrane with improved photocatalytic properties was developed. This was achieved by incorporating tin dioxide (SnO2) and titanium dioxide (TiO2) nanoparticles (NPs) into a polyvinyl chloride (PVC) matrix, resulting in the fabrication of a microfiltration flat sheet membrane. The hydrophilicity of the membrane surface was investigated. The existence of NPs on membrane surfaces was demonstrated by FESEM images, Raman spectra, and FT-IR measurements. The porosity was affected by the addition of NPs; it increased from 59 to 76, and 92 for GO/TiO2, and GO/SnO2 respectively. The relationship between photocatalysis and filtration was investigated. Each nanocomposite membrane displayed a greater water flux and removal efficiency than a blank PVC membrane. Whereas the water flux enhanced from 1.3 to 17.6, and 20.5 for GO/TiO2, and GO/SnO2 respectively. Sunlight improves water flow and rejection compared to darkness. This research provides an alternative and highly efficient photocatalytic membrane for removing organic compounds from water, as the GO/SnO2 nanocomposites membrane exhibits the highest photocatalytic degradation up to a rejection rate of 98% when compared to an unmodified membrane.

Improved high-temperature sintering resistance and light alkanes oxidation activity by La modification on Co3O4 nanocatalyst

In order to improve low-temperature activity and high-temperature sintering resistance of cobalt-based catalyst in catalytic degradation of emitted light alkanes, a strategy of lanthanum modification on Co3O4 nanocrystalline is proposed in this work, aiming at efficiently degrading methane emitted from the oil and natural gas industry. The La-Co3O4 nanocatalysts were prepared by co-precipitation method, and the effects of La-doping on the structural features and catalytic activity of Co3O4 catalyst for methane oxidation were investigated. The results show that the addition of lanthanum forms a composite catalyst containing La2O3 phase and Co3O4 phase, and the interaction increases the active species, which can significantly improve the low-temperature activity of the catalyst. Among them, 5 % La-Co3O4-F catalyst shows the best catalytic activity with 48 °C decrease of the temperature of 90 % methane conversion (T90) compared with pure Co3O4. Furthermore, with thermal ageing treatment at 750 °C for 100 h, Lanthanum modification can significantly slow down the agglomeration growth and the decrease of specific surface area of cobalt oxide in long-term running, and the formation of perovskite structure (LaCoO3) on Co3O4 nanocrystal surface increases the mobility of lattice oxygen, further inhibiting the sintering deactivation of Co3O4 catalyst. The catalyst doped with 5 % La still showed better performance after thermal ageing, which is 127 °C lower than T90 of pure Co3O4. Moreover, this advantage of La doping can also be observed in the catalytic oxidation of other typical hydrocarbons such as ethane and propane. This work provides a promising strategy toward the design of advanced non-precious metal oxide catalysts for practical catalytic oxidation application with excellent high-temperature sintering resistance.

Ab initio investigations on the electronic properties and stability of Cu-substituted lead apatite (LK-99) family with different doping concentrations (x = 0, 1, 2)

The pursuit of room-temperature ambient-pressure superconductivity in novel materials has sparked interest, with recent reports suggesting such properties in Cu-substituted lead apatite, known as LK-99. However, these claims lack comprehensive experimental and theoretical support. In this study, we address this gap by conducting ab initio calculations to explore the impact of varying doping concentrations (x = 0, 1, 2) on the stability and electronic properties of five compounds in the LK-99 family. Our investigations confirm the isolated flat bands that intersect the Fermi level in LK-99 (Pb9Cu(PO4)6O:Cu<Pb(1)>). In contrast, the other four parent compounds exhibit insulating behavior with wide band gaps. X-ray diffraction spectra based on the DFT simulations at 0 K confirm the presence of Cu substitution on Pb(1) sites in the originally synthesized LK-99 sample, while an extra peak suggests potential alternative like Pb8Cu2(PO4)6 phases due to compositional variations in the original LK-99 samples. Furthermore, the LK-99 structure undergoes substantial lattice constriction, resulting in a significant 5.5% reduction in volume and 6.8% in area of two mutually inverted triangles formed by Pb(2) atoms. Meanwhile, energy calculations reveal a marginal energy preference for substituting Cu on Pb(2) sites over Pb(1) sites, with a difference of approximately 0.010 eV per atom (roughly 0.9645 kJ/mol). Intriguingly, at pressures exceeding 73 GPa, stability shifts towards LK-99 containing Cu substitutions on Pb(1) sites. Despite exhibiting higher electronic conductivity than parent compounds, Pb9Cu(PO4)6O:Cu<Pb(1)> falls short of the conductivity levels observed in metals or advanced oxide conductors with the simulation based on the Boltzmann transport theory.