Journal of Physics and Chemistry of Solids最新文献

{"title":"A porous sponge-like TiO2/ZnO composite catalyst for photocatalytic degradation of methyl orange","authors":"Mingliang Zhang ,&nbsp;Yonghong Wu ,&nbsp;Yanhu Yao ,&nbsp;Xin Jin ,&nbsp;Bing Zhang","doi":"10.1016/j.jpcs.2025.112785","DOIUrl":"10.1016/j.jpcs.2025.112785","url":null,"abstract":"<div><div>TiO₂-based photocatalyst holds great prospect in degrading organic dyes in wastewater, but it still confronts a series of challenges in terms of inadequate dye adsorption and mineralization capability during the degradation process. Here, a TiO₂/ZnO composite photocatalyst with sponge-like porous structure was prepared by employing sol-gel method with activated carbon (AC) as template. The microstructure and properties of the as-prepared catalyst were characterized by UV–vis spectroscopy, scanning electron microscopy, transmission electron microscopy, X-ray diffraction, Fourier transform infrared spectroscopy, X-ray fluorescence spectroscopy, elemental analysis, nitrogen adsorption and photoluminescence spectroscopy. The influences of catalyst composition ratio, initial dye concentration and pH values of solution on the degradation efficiency of methyl orange (MO) in water were mainly investigated. The results indicate that the proportions Zn(NO₃)₂ and AC over Tetrabutyl titanate (TBT) in raw materials significantly impact the microstructural formation of ultimate photocatalysts. Moreover, it is favorable for creating more porous structure in resultant catalysts by increasing the AC usage in starting materials. In addition, the catalyst surface morphology tends to become more compact when increasing the proportion of Zn(NO₃)₂. In comparison to single TiO₂ catalyst, the band gap of composite photocatalyst notably decreases from 3.03 eV to 2.67 eV. Specifically, a nearly complete degradation of MO is achieved within 25 min for the catalyst made by the mass ratio of 1:1:0.1 (TBT:Zn(NO₃)₂:AC) in raw materials. More importantly, the catalyst maintains an excellent reactive activity by keeping the degradation efficiency above 93.6 % even after six times of degradation recycles.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"204 ","pages":"Article 112785"},"PeriodicalIF":4.3,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143828326","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An ultrahigh performance alkaline CFx-Zn primary battery","authors":"Liangxue Bao ,&nbsp;Congping Xu ,&nbsp;Ruding Zhang ,&nbsp;Hongjun Yue","doi":"10.1016/j.jpcs.2025.112787","DOIUrl":"10.1016/j.jpcs.2025.112787","url":null,"abstract":"<div><div>With the increasing demand of high energy and power density for energy storage devices, aqueous zinc-based batteries with high safety and low-cost battery system, have attracted wide attention due to their inherent advantages. Herein, for the first time, fluorinated carbon (CF_0.95) materials are reported as cathodes for alkaline zinc batteries and exhibit unprecedented power and energy density. The results show that the material exhibits a very high specific capacity of 703.5 mAh/g as well as an ultrahigh energy density up to 795.5 Wh/kg at a current rate of 50 mA/g (0.071C). Besides, it still holds high capacity of 416.7 mAh/g when discharged at a rate of 50000 mA/g (71C), indicating an outstanding power performance of 25066.0 W/kg. The corresponding capacity can even reach to 170.6 mAh/g, 706 mAh/g and 562.6 mAh/g when it is evaluated at a current rate 0.71C under −20 °C, 0 °C and 50 °C respectively. Finally, electrochemical discharge mechanism based on the conversion reaction is also further uncovered by XRD and SEM characterization and EDS elemental analysis. In conclusion, the alkaline Zn/CF_<em>x</em> new-type primary battery systems with excellent properties developed here might show broad application prospects.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"204 ","pages":"Article 112787"},"PeriodicalIF":4.3,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143844909","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Predictive analysis of Cu and Ni substitution effects on the structural, optoelectronic and thermoelectric behavior of CdS: A first-principles approach","authors":"Qaiser Rafiq ,&nbsp;Sikander Azam ,&nbsp;Imed Boukhris ,&nbsp;Nissren Tamam","doi":"10.1016/j.jpcs.2025.112769","DOIUrl":"10.1016/j.jpcs.2025.112769","url":null,"abstract":"<div><div>Employing the Full-potential linearized augmented plane wave plus Hubbard U method (FLAPW + U), this study investigates the electronic and optical properties of pristine CdS and its Cu- and Ni-substitution variants. The results show that pure CdS exhibits a direct band gap (<span><math><mrow><msubsup><mi>E</mi><mi>g</mi><mrow><mi>Γ</mi><mo>−</mo><mi>Γ</mi></mrow></msubsup></mrow></math></span>) of 2.32 eV, confirming its nature as a direct band gap semiconductor. The analysis of the total and partial density of states (TDOS and PDOS) reveals the contributions of various electronic bands. In particular, the d/d orbitals of Cu and Ni were found to hybridize significantly with the p/d orbitals of S and Cd, especially near the Fermi level. This hybridization leads to enhanced p/d and d/d charge transfers between Cu/Ni and S/Cd atoms, causing a transition from a direct band gap semiconductor to a semi-metallic state with increasing Cu/Ni substitution levels, thus narrowing the band gap and significantly enhancing the conductivity of CdS. However, as noted, substituting with Cu/Ni causes a transition from a semiconductor to a semi-metallic state, leading to the closure of the band gap. The optical transitions from the valence band to the unoccupied d/d states of Cu/Ni are distinct from the typical conduction band to valence band transitions, but still enhance the optical absorption properties. This clarification resolves the apparent contradiction regarding the band gap. The presence of substituents further significantly improves optical transitions from the valence band to the un-occupied d/d states of Cu/Ni, offering an advantage over the native optical transitions in CdS. The presence of substituents further significantly improves optical transitions between the valence band and the un-occupied d/d states of Cu/Ni, offering an advantage over the native optical transitions in CdS. However, as the substituting levels increase, the material transitions from a semiconductor to a semi-metallic state, leading to a closure of the band gap, and the typical conduction band to valence band transitions are no longer present. Despite the closing of the band gap, the optical transitions involving the d/d states of Cu/Ni still enhance the optical absorption properties. The reflectivity reaches approximately 27 % in the high-energy region. Additionally, as Cu/Ni substituents levels increase, the absorption spectra shift towards the blue region, highlighting an enhancement in optical absorption within the visible range for CdS:Cu and CdS: Ni. The study employed BoltzTrap code analysis to examine the temperature-dependent properties of these materials. The study evaluated thermal and electrical conductivities, the Seebeck coefficient, and other relevant metrics. The first-principles calculation of the optical and thermoelectric characteristics paves the way for future experimentation with their application in renewable energy devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112769"},"PeriodicalIF":4.3,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143864206","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synergistic effects in the TiO2@ZnO/MoSe2 ternary composite photoanode for enhanced solar cell efficiency","authors":"Alagumalai Manimekalai ,&nbsp;Kuppu Sakthi Velu ,&nbsp;Sonaimuthu Mohandoss ,&nbsp;Seho Sun","doi":"10.1016/j.jpcs.2025.112786","DOIUrl":"10.1016/j.jpcs.2025.112786","url":null,"abstract":"<div><div>In this study, the ternary composites of two-dimensional transition-metal dichalcogenides, specifically molybdenum selenide (MoSe₂) decorated with titanium dioxide and zinc oxide (TiO₂@ZnO/MoSe₂), were synthesized using the hydrothermal method. The FE-SEM image of TiO₂@ZnO/MoSe₂ ternary composite exhibited nanoparticles with an embedded crystalline nature. HR-TEM image revealed a nanoparticle-encased multicrystalline structure. The AFM analysis of the TiO₂@ZnO/MoSe₂ ternary composite photoanode displayed a highly textured and rough surface. Furthermore, X-ray studies indicated that the as-prepared TiO₂@ZnO/MoSe₂ ternary composite photoanode contains the anatase phase, with the predominant crystalline orientation being (110). Raman results confirmed the presence TiO₂, ZnO, and MoSe₂ in the ternary composite. UV–visible spectroscopy revealed absorption peaks at 248 nm, 226 nm, and 630 nm, corresponding to TiO₂, ZnO, and MoSe₂, respectively. The TiO₂@ZnO/MoSe₂ composite photoanode showed an electrical conductivity of 5.63 × 10⁻⁴ S cm⁻¹ at room temperature. Additionally, dye-sensitized solar cells with the TiO₂@ZnO/MoSe₂ ternary composite photoanode achieved a notably higher efficiency (9.13 %) than those with TiO₂@MoSe₂ and ZnO@MoSe₂ photoanodes (7.35 % and 6.27 %, respectively). The proposed ternary composite consistently outperformed previously reported TiO₂-based photoanodes such as nitrogen-doped TiO₂ nanoparticles/nanotubes, Pt-doped TiO₂ nanotubes on the Ti mesh, and carbon nanotube–doped TiO₂ nanorods (efficiencies of 2.53 %, 5.60 %, and 2.30 %, respectively). After a 30-day stability test, the TiO₂@ZnO/MoSe₂ ternary composite photoanode showed the efficiency of 8.47 %. This suggests that the TiO₂@ZnO/MoSe₂ composite is a promising photoanode material for high-performance dye-sensitized solar cells.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"204 ","pages":"Article 112786"},"PeriodicalIF":4.3,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143844912","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structural, mechanical, electronic, optical, and thermoelectric properties of Sr2XUO6 (X = Cr, Dy): A first principles investigation for photovoltaic applications","authors":"Muhammad Naeem Tabassam ,&nbsp;Amir Shahzad ,&nbsp;Amjad A. Almunyif ,&nbsp;Shabir Ali ,&nbsp;Sadia Murtaza ,&nbsp;Nasarullah ,&nbsp;Muhammad Shahid","doi":"10.1016/j.jpcs.2025.112770","DOIUrl":"10.1016/j.jpcs.2025.112770","url":null,"abstract":"<div><div>The physical characteristics of double perovskites (DPs) Sr₂XUO₆ (X = Cr, Dy) are investigated using a DFT-based analysis. According to the findings, both Sr₂CrUO₆ and Sr₂DyUO₆ retain the cubic structures. From the spin-resolved band structure (BS) and density of states (DOS) graphs, the semiconductor behavior was confirmed for Sr₂CrUO₆ and Sr₂DyUO₆.The calculated band gap (E_g) for the Sr₂CrUO₆ is 0.94 eV in spin-up region and 3.43 eV in spin-down region while for Sr₂DyUO₆, it is 0.31 eV in spin-up region and 0.46 eV for spin-down. Magnetic properties showed the magnetic moments (μ_B) for Sr₂CrUO₆ and Sr₂DyUO₆, as 4.00328 μ_B and 4.34692 μ_B, correspondingly. The magnetic moment's integral quantities reveal ferromagnetic (FM) character. Optical characteristics were also examined for Sr₂CrUO₆ and Sr₂DyUO₆, the measured values of <em>ε</em>₁(ω) at zero energy are approximately 5.05 and 9.94, correspondingly. The highest values of σ(ω) for Sr₂CrUO₆ and Sr₂DyUO₆ are calculated at 7.64 eV and 7.72 eV, correspondingly, indicating their appropriateness for the UV range. Thermoelectric (TE) features showed the high seebeck at lower temperature values suggesting their potential in TE uses. These findings show the potential of these DPs for applications in optoelectronic and TE devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"204 ","pages":"Article 112770"},"PeriodicalIF":4.3,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848044","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Influence of Ta2O5 electrolyte thickness on the electro-optical performance of all-solid-state electrochromic devices","authors":"Jiuyong Li ,&nbsp;Youxiu Wei ,&nbsp;Weiming Liu ,&nbsp;Ziqi Wang ,&nbsp;Yue Yan","doi":"10.1016/j.jpcs.2025.112784","DOIUrl":"10.1016/j.jpcs.2025.112784","url":null,"abstract":"<div><div>In this study, inorganic all-solid-state electrochromic devices (ECDs) with the structure of glass/ITO/WO3/Li/Ta₂O₅/NiO/ITO were fabricated. The influence of the Ta₂O₅ solid electrolyte thickness on the electro-optical performance of ECDs was systematically investigated. For this purpose, amorphous Ta₂O₅ films of varying thicknesses were deposited via reactive pulsed DC magnetron sputtering. The optical properties and morphology of the films were characterized using a UV–Vis–NIR spectrophotometer, SEM, and AFM. All Ta₂O₅ films exhibited high transparency, uniform and flat surfaces, and surface roughness below 2 nm. The electro-optical properties of the ECDs were evaluated through cyclic voltammetry and chronoamperometry, revealing a strong dependence on Ta₂O₅ film thickness. Results indicate that Ta₂O₅ films with thinner layers (&lt;305 nm) demonstrate relatively weak electron-blocking capability, leading to high leakage currents in the corresponding ECDs. This resulted in degraded optical memory effects, cycling stability, and coloration efficiency. As the Ta₂O₅ thickness increased, leakage currents gradually decreased and stabilized. ECDs with thicker Ta₂O₅ layers (≥450 nm) displayed superior electro-optical performance. Notably, Ta₂O₅ thickness showed no significant impact on device response time, with all ECDs achieving rapid switching speeds (coloration time &lt;9 s, bleaching time &lt;2 s). This study contributes to a deeper understanding of oxide electrolyte-based ECDs and provides critical insights for improving their electro-optical performance.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"204 ","pages":"Article 112784"},"PeriodicalIF":4.3,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848045","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Study of perovskite JDCl3 (J = Fr, and D = Ca, Sr, Ge, Sn) materials for smart window and optoelectronic applications: A computational predictions","authors":"Shoukat Hussain ,&nbsp;Abhinav Kumar ,&nbsp;Majed Al-Sabah ,&nbsp;Jayanti Makasana ,&nbsp;Rekha M. M ,&nbsp;Kattela Chennakesavulu ,&nbsp;Premananda Pradhan ,&nbsp;Tushar Aggarwal ,&nbsp;Ankit D. Oza ,&nbsp;Soumaya Gouadria ,&nbsp;Jalil Ur Rehman","doi":"10.1016/j.jpcs.2025.112771","DOIUrl":"10.1016/j.jpcs.2025.112771","url":null,"abstract":"<div><div>We are inspired to study francium halide perovskites JDCl₃ (J = Fr, and D = Ca, Sr, Ge, Sn) utilizing first-principles methods based on density functional theory (DFT), expressed in the CASTEP code, in order to increase the efficacy of materials. According to the tolerance factor (0.83, 0.78, 1.00, 0.72) and formation energy (−3.937, −3.897, −3.612, −3.531), we find that these substances are structurally stable. We assess the electrical characteristics of the current substances using the proposed pseudo potential dependent GGA-PBE functional, providing insight into the way they behave. The computed band gaps for FrCaCl₃, FrSrCl₃, FrGeCl₃, and FrSnCl₃ are 5.11, 4.76, 1.14, and 1.06 eV, accordingly, indicating that they are indirect insulators and semiconductors. We also compute the DOS for substances, and our results on the band gap energies agree with the band structure. All substances are found to be transparent to low energy photons, which with optical conduction (4.82, 4.31, 5.78, 4.96) 1/fs and absorption (317317.48, 292855.12, 330008.48, 298493.21) cm-1 taking place in the UV range. The elastic analysis indicates that those substances are mechanically stable (Born stability). More particular, we found that Fr(Ca, Sr, Ge)Cl₃ and FrSnCl₃ are brittle and ductile in nature and that none of the substances are completely isotropic. Our examination of these substances' optical characteristics suggests that they could be viable options for use in sophisticated optoelectronic and smart window applications. Our results might offer a thorough understanding, prompting experimental research for additional analysis.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"205 ","pages":"Article 112771"},"PeriodicalIF":4.3,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143855414","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A path to sustainable, non-toxic solar cell technologies: Exploring Cs-based halide perovskites with optimized HTLs and ETLs through SCAPS-1D and DFT studies","authors":"Anshul,&nbsp;Manasvi Raj,&nbsp;Aditya Kushwaha,&nbsp;Neeraj Goel","doi":"10.1016/j.jpcs.2025.112777","DOIUrl":"10.1016/j.jpcs.2025.112777","url":null,"abstract":"<div><div>This research investigates the capability of cesium-based, non-toxic perovskite solar cells (PSCs) incorporating germanium (Ge) and tin (Sn) from Group 14 elements, combined with halogens (F, Cl, Br, I). The aim is to evaluate the structural stability, environmental safety, and photovoltaic performance of 24 Cs-based perovskite configurations while excluding toxic, unstable, or radioactive elements. Through a combination of Density Functional Theory (DFT) and SCAPS-1D simulations, we analysed key optical properties such as absorption coefficient, reflectivity, conductivity, refractive index, and dielectric function. Our study identified Cs₂SnBr₆, Cs₂TiBr₆, and Cs₂TiI₆ as optimal candidates due to their favourable bandgaps, offering efficient light absorption and enhanced stability. In particular, Cs₂TiI₆ stands out due to its superior optical properties compared to other absorbing layers. Cs₂TiI₆ also demonstrated excellent performance when paired with optimized hole transport (HTL) and electron transport layers (ETL), specifically Copper Tin Sulphide (Cu₂FeSnS₄)- CFTS as the HTL and WS₂ as the ETL, resulting in improved photovoltaic efficiency. The optimized device exhibited a V_OC of 0.78 V, a J_SC of 45.93 mA/cm², a fill factor of 85.53 %, and a power conversion efficiency of 30.58 %, demonstrating a very good photovoltaic performance. These findings provide a strong foundation for developing high performance, sustainable, and non-toxicity PSCs.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"204 ","pages":"Article 112777"},"PeriodicalIF":4.3,"publicationDate":"2025-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143844910","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Introducing transition metal phosphides as catalysts to enhance the hydrogen storage properties of MgH2","authors":"Chuan Ma ,&nbsp;Xiaowei Guo ,&nbsp;Zexuan Wang ,&nbsp;Xiaoyue Huang ,&nbsp;Chaoqun Xia ,&nbsp;Tai Yang","doi":"10.1016/j.jpcs.2025.112781","DOIUrl":"10.1016/j.jpcs.2025.112781","url":null,"abstract":"<div><div>In this study, some transition metal phosphides (TMPs) were used as catalysts to enhance the hydrogen storage properties of the MgH₂. The MgH₂–5 wt% TMPs composites were prepared by mechanical ball milling. Then the microstructures, phase compositions and hydrogen storage properties of the composites were studied in detail. The results confirm that Co₂P, TiP, MnP and Fe₂P can improve the hydrogen absorption and desorption kinetics of MgH₂. By comparison, Cu₃P and MoP exhibit almost no catalytic effect on hydrogen absorption and desorption reactions of MgH₂, and the dehydrogenation peak temperatures of MgH₂–Cu₃P and MgH₂–MoP are basically the same as that of pure MgH₂. Among these phosphides, Co₂P has the optimal catalytic properties. The dehydrogenation peak temperature of the MgH₂–Co₂P composite is 313 °C. Meanwhile, the addition of TiP, MnP, and Fe₂P also reduce the dehydrogenation peak temperature of MgH₂ to 343 °C, 348 °C, and 360 °C. The formation of Mg₃P₂ and Mg₂CoH₅ phases during the reaction is responsible for the hydrogen absorption and desorption kinetics of MgH₂–Co₂P. The catalytic property of TiP is ascribed to multiple valence Ti sites. While the beneficial catalytic effects of the MnP and Fe₂P can be ascribed to the in-situ formation of Mg₃P₂, Mn and Fe.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"204 ","pages":"Article 112781"},"PeriodicalIF":4.3,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143825662","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Probing hydrogen storage through cation replacement in CaNiH3 for clean environment: A computational explaination","authors":"Muhammad Rizwan ,&nbsp;Muhammad Mohsin Iqbal ,&nbsp;Muhammad Waseem Yasin ,&nbsp;Abdul Hafeez ,&nbsp;Zahid Usman ,&nbsp;Zia ur Rehman ,&nbsp;Surajudeen Sikiru ,&nbsp;Salahuddin Khan ,&nbsp;Muhammad Jahangir Khan","doi":"10.1016/j.jpcs.2025.112778","DOIUrl":"10.1016/j.jpcs.2025.112778","url":null,"abstract":"<div><div>Hydrogen as a fuel is more environmentally friendly than carbon fuel. It has the potential to reduce the effects of global warming, which is a direct consequence of fossil fuel consumption. Storing hydrogen fuel, however, is challenging as it is not transported as a gaseous state due to its low boiling point and highly explosive nature. Additionally, it occupies a large volume of space due to its lower density posing challenges while transporting. To study hydrogen storage properties of cubic (Pm-3m) CaNiH₃, we used first principle theory. The negative formation energy of the optimized structure indicates that the studied compound is thermodynamically stable and synthesizable whereas Born's stability calculations confirms the mechanical stability of the materials as well. By increasing the impurity (Mg) concentration, hydrogen gravimetric capacity increases from 2.884 wt% to 3.395 wt%. The calculated value of hydrogen storage reveals that MgNiH₃ is an excellent candidate for hydrogen storage applications. Several parameters such as second-order elastic constant, young modulus, shear modulus, Poisson ratio, sound velocities, and Deby temperature have been deliberated thoroughly. Pugh ratio reveals that Mg₁₁Ca_0·89NiH₃ and Mg_0·5Ca_0·5NiH₃ have a brittle nature as their <span><math><mrow><mi>B</mi><mo>/</mo><mi>G</mi><mo>&lt;</mo><mn>1.75</mn></mrow></math></span>. The present compounds have a metallic nature, as their valence band and conduction band overlap with each other. The subject material is a vital addition towards energy storage materials for green and clean approach.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"204 ","pages":"Article 112778"},"PeriodicalIF":4.3,"publicationDate":"2025-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143848041","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}