Xinyu Wang , Maofei Zhang , Yuzhi Zhang , Rui Sun , Binghao Wang , Jiayu Ma , Hongyu Gu , Lingnan Wu , Lixin Song
{"title":"Covalent interface engineering of ZrO2/SBA-15 composites for enhanced optical and thermal radiation performance","authors":"Xinyu Wang , Maofei Zhang , Yuzhi Zhang , Rui Sun , Binghao Wang , Jiayu Ma , Hongyu Gu , Lingnan Wu , Lixin Song","doi":"10.1016/j.mseb.2025.118814","DOIUrl":"10.1016/j.mseb.2025.118814","url":null,"abstract":"<div><div>Optimizing high solar reflectance and infrared radiation in composites faces challenges like optical imbalance and instability. This study used efficient impregnation to uniformly disperse ZrO₂ onto ordered mesoporous SBA-15. First-principles calculations revealed robust covalent bonds and charge redistribution at the ZrO₂/SBA-15 interface, yielding exceptional stability (adhesion energy: 1.91 J/m<sup>2</sup>). This multi-interface structure significantly enhanced optical and thermal radiation properties. With 10 wt% Zr loading, the composite pigment achieved ultra-high solar reflectance (96.8 %, 0.3–2.5 μm) and hemispherical emissivity (0.98, 8–13 μm). The work clarifies the link between atomic-scale interface interactions and macroscopic optical/thermal properties, providing foundational insights for designing stable, high-performance composites for optical and thermal management.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"323 ","pages":"Article 118814"},"PeriodicalIF":4.6,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154363","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}
Tien Van Huynh , Bao Gia Tran , Hiep Quang Ha , Vinh Huu Nguyen , Que-Minh T. Doan , Oanh T.K. Nguyen
{"title":"Synthesis of BiVO4/g-C3N4 heterojunction photocatalyst for enhanced doxycycline degradation under LED light illumination","authors":"Tien Van Huynh , Bao Gia Tran , Hiep Quang Ha , Vinh Huu Nguyen , Que-Minh T. Doan , Oanh T.K. Nguyen","doi":"10.1016/j.mseb.2025.118804","DOIUrl":"10.1016/j.mseb.2025.118804","url":null,"abstract":"<div><div>BiVO<sub>4</sub>/g-C<sub>3</sub>N<sub>4</sub> heterojunction photocatalysts were synthesized via a combustion method for efficient doxycycline (DOX) degradation under visible LED light. The 5BiVO<sub>4</sub>/g-C<sub>3</sub>N<sub>4</sub> composite showed the best performance, removing 78 % of DOX in 180 min at 0.4 g/L. BiVO<sub>4</sub> incorporation enhanced the properties of g-C<sub>3</sub>N<sub>4</sub> by increasing surface area (10 to 70 m<sup>2</sup>/g) and narrowing the band gap (∼2.7 eV), improving visible light absorption. Electron and superoxide radicals were identified as key reactive species. The composite maintained over 66 % of its initial activity after four cycles, with minimal structural degradation. QSAR analysis also assessed the toxicity of DOX and its intermediates, offering insight into environmental risks. These findings suggest BiVO<sub>4</sub>/g-C<sub>3</sub>N<sub>4</sub> is a promising and stable photocatalyst for removing persistent pollutants from water.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"323 ","pages":"Article 118804"},"PeriodicalIF":4.6,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154301","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}
Muhammad Shahzad , Sikander Azam , Syed Awais Ahmad , Ming Li
{"title":"Unveiling high-pressure investigation of BeX (X = S, se, and Te): A DFT- base exploration of phonon spectra, molecular dynamics, optical responses, and thermodynamic stability for advance optoelectronic applications","authors":"Muhammad Shahzad , Sikander Azam , Syed Awais Ahmad , Ming Li","doi":"10.1016/j.mseb.2025.118817","DOIUrl":"10.1016/j.mseb.2025.118817","url":null,"abstract":"<div><div>In this study, we focus on the structure, electronic, optical and thermodynamic properties of BeX (X = S, Se, Te) under hydrostatic pressure changes from 0 to 10 GPa. The computations were made through the Generalized Gradient approximation (GGA) and Perdew-Burke-Ernzerhof functional (PBE) utilizing the CASTEP code. It was demonstrated through phonon dispersion studies that the three compounds maintain their dynamic stability at all applied pressures because imaginary frequencies were absent everywhere in the Brillouin zone. Our study revealed that pressure puts stress on all the materials studied and BeS still maintains the prevalent electronic bandgap. Different optical properties such as dielectric functions, absorption spectra, reflectivity and energy loss, were studied in detail for photon energies less than 30 eV. Analysis of optical absorption spectra indicates significant optical activity with maximum photon absorption occurring in UV region. Furthermore, thermodynamic properties like Debye temperature, heat capacity and entropy were studied. When the pressure goes up, atoms move less and therefore heat capacity decreases. When there is constant pressure, the slope of the Gibbs free energy curve tilts slightly greater which reveals a steady variation of entropy with temperature. The findings confirm that BeX (X = S, Se, Te) has enhance thermodynamic properties and Suggest promising applications in optoelectronics, thermoelectric and thermal barriers, especially in pressure dependent optoelectronic devices.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"323 ","pages":"Article 118817"},"PeriodicalIF":4.6,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154302","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 comprehensive DFT of structural, electrical, elastic, and optical properties of CsGeF3 perovskite under hydrostatic pressure","authors":"Hongcheng Qian, Kailiang Yang, Limin Chen, Yu Shi, Chunsheng Liu, Qiyun Xie","doi":"10.1016/j.mseb.2025.118819","DOIUrl":"10.1016/j.mseb.2025.118819","url":null,"abstract":"<div><div>In this paper, we applied first-principles theory to calculate the structural stability, electronic properties, elasticity, and optical behavior of the halide metal perovskite CsGeF<sub>3</sub> under pressures ranging from 0 to 40 GPa. The optimal lattice constants were determined using the Birch-Murnaghan method, yielding an equilibrium lattice constant (<em>a</em>₀) of 4.56 Å and a bulk modulus (<em>B</em>₀) of 49.35 GPa at 0 GPa. According to mechanical stability criteria and formation energies, the material possesses a stable crystal structure. Studies of electronic properties indicate that CsGeF<sub>3</sub> is a direct bandgap semiconductor. The bandgap decreases as pressure increases. Based on the Cauchy pressure, Pugh's ratio, and Poisson's ratio, the material is considered to exhibit high ductility at 0 GPa, with its ductility is further enhanced as pressure increases. The dielectric function, absorption coefficient, conductivity, and reflectivity were also investigated. Results indicate that as the pressure increases, the intensity of the absorption coefficient increases and exhibits a red shift. Furthermore, this material exhibits the ability to absorb light in the visible and lower ultraviolet region, indicating its potential as a UV detector.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"323 ","pages":"Article 118819"},"PeriodicalIF":4.6,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154298","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}
Amani Aridi , Sajida Rmeid , Malak Yasser El Sayed , Khulud Habanjar , Gehan M. El-Subruiti , Ehab M. Abdel Rahman , Waleed F. Khalil , Ramadan Awad , Nourhan Mohamed Gaber
{"title":"Tailoring Bi, Sn co-doped CoZnFe2O4 for Ni (II) and Cs (I) removal: Insights into characterization, adsorption activity, kinetics, thermodynamics, and non-linear isotherms","authors":"Amani Aridi , Sajida Rmeid , Malak Yasser El Sayed , Khulud Habanjar , Gehan M. El-Subruiti , Ehab M. Abdel Rahman , Waleed F. Khalil , Ramadan Awad , Nourhan Mohamed Gaber","doi":"10.1016/j.mseb.2025.118820","DOIUrl":"10.1016/j.mseb.2025.118820","url":null,"abstract":"<div><div>Co<sub>0.5-x</sub>Zn<sub>0.5-x</sub>Bi<sub>x</sub>Sn<sub>x</sub>Fe<sub>2</sub>O<sub>4</sub> (<strong>CZBSFs,</strong> 0.00 ≤ x ≤ 0.10) nanoparticles were synthesized via co-precipitation and characterized structurally, morphologically, and magnetically. Co-doping with Bi and Sn reduced crystallite size (14.04 to 7.29 nm), increased lattice parameter (8.384 to 8.410 Å), and enhanced superparamagnetism (91.33 % to 94.67 %). XRD, TEM, FTIR, and Raman analysis confirmed cubic spinel formation. The oxidation states of the constituent elements were confirmed by XPS spectroscopy, indicating that the octahedral positions are occupied by Bi and Sn ions. <strong>CZBSFs</strong> were studied for water remediation of Ni (II) and Cs (I) radionuclides. The q<sub>m</sub> and %R achieved by <strong>CZBSFs</strong> (<em>x</em> = 0.10) were 43.2 mg/g, 86.4 %, and 42.6 mg/g, 85.3 %, after 180 min for 100 ppm Ni (II) and Cs (I), respectively. Adsorption followed the Redlich-Peterson isotherm and pseudo-second-order kinetics, with endothermic behavior. CZBSFs demonstrate effective treatment of wastewater contaminated with radioactive metals.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"323 ","pages":"Article 118820"},"PeriodicalIF":4.6,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154359","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}
Shaoming Ying , Maoxin Yu , Haojie Fan , Zhilong Wu , Yidan Chen , Jie Liang , Xiaohui Huang , Zhiya Lin
{"title":"Structural engineering of yolk-shell FeSe2 nanorods: toward high-performance anodes for sodium-ion batteries","authors":"Shaoming Ying , Maoxin Yu , Haojie Fan , Zhilong Wu , Yidan Chen , Jie Liang , Xiaohui Huang , Zhiya Lin","doi":"10.1016/j.mseb.2025.118810","DOIUrl":"10.1016/j.mseb.2025.118810","url":null,"abstract":"<div><div>Sodium-ion batteries (SIBs) are promising for large-scale energy storage due to their safety, low-temperature performance and cost benefits. However, the large size of Na<sup>+</sup> ions causes mechanical stress in electrodes during cycling, leading to capacity loss. This study demonstrates a yolk-shell structured FeSe<sub>2</sub>@nitrogen-doped carbon composite (YS-FeSe<sub>2</sub>@NC) through vapor-phase selenization approach. The YS-FeSe₂@NC anode features an N-doped carbon coating that enhances electrical conductivity and ion transport, along with a precisely designed cavity structure that minimizes volume changes during charge/discharge, leading to excellent electrochemical performance. The anode retains a reversible capacity of 430.4 mAh g<sup>−1</sup> after 2000 cycles at 5 A g<sup>−1</sup>. Ex-situ XPS and SEM analyses show that the improved sodium storage performance of YS-FeSe₂@NC is mainly due to enhanced electrode kinetics and stable SEI formation, both resulting from the combined effects of the yolk-shell structure and N-doped carbon layer.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"323 ","pages":"Article 118810"},"PeriodicalIF":4.6,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154304","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":"Synergy of Pt, Rh and SnO2 nanoparticles supported on carbon: Influence of microstructures on the selectivity of ethanol oxidation","authors":"Seden Beyhan","doi":"10.1016/j.mseb.2025.118797","DOIUrl":"10.1016/j.mseb.2025.118797","url":null,"abstract":"<div><div>This study investigates the physicochemical and electrochemical properties of carbon-supported Pt, Pt-Sn, Pt-Rh, and Pt-Sn-Rh nanoparticles for ethanol oxidation reaction (EOR). X-ray diffraction (XRD) analysis reveals the face-centered cubic crystal structure of Pt. Transmission electron microscopy (TEM) images show well-dispersed nanoparticles on carbon support, with Pt-Sn-Rh exhibiting an average particle size of 2.8 ± 0.2 nm. High-resolution TEM and energy-dispersive X-ray (EDX) microanalysis confirm the presence of SnO<sub>2</sub>, Pt-Rh, and Pt-Sn. X-ray photoelectron spectroscopy (XPS) analysis confirms the presence of metallic Pt along with SnO<sub>2</sub> in the Pt-Sn-Rh/C catalyst. Chronoamperometry combined with accelerated degradation tests (ADTs) demonstrates the excellent catalytic stability of Pt-Sn-Rh/C. CO stripping voltammetry also shows that the incorporation of Sn and Rh into Pt facilitates CO oxidation at low potentials. Pt-Sn-Rh/C excels at low ethanol concentrations due to the Eley-Rideal mechanism, whereas Pt-Sn/C performs better at high concentrations owing to SnO<sub>2</sub>-rich surfaces favoring the Langmuir-Hinshelwood pathway.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"323 ","pages":"Article 118797"},"PeriodicalIF":4.6,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145117842","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}
Kalyani K. Deshmukh , Pratik S. Patil , Sudarshan D. Tapsale , Atul P. Keche , K.M. Jadhav
{"title":"Role of tetravalent Ti4+ doping on the photocatalytic application of cobalt ferrite nanoparticles","authors":"Kalyani K. Deshmukh , Pratik S. Patil , Sudarshan D. Tapsale , Atul P. Keche , K.M. Jadhav","doi":"10.1016/j.mseb.2025.118807","DOIUrl":"10.1016/j.mseb.2025.118807","url":null,"abstract":"<div><div>The current study examines the preparation and characteristics of dye degradation studies under sunlight using cobalt ferrite photocatalysis. The samples were prepared by the glycine-assisted sol-gel self-combustion method. XRD analysis was performed to prove the single-phase formation with a cubic spinel structure. The Scherrer equation was employed to obtain the crystalline size, which ranged between 12 nm and 16 nm. The unit cell parameter (a) was evaluated using the XRD data, which showed a decreasing trend with Ti<sup>4+</sup> doping. The other structural parameters also showed a strong influence of Ti<sup>4+</sup> doping. Two absorption bands are visible in the FT-IR spectra close to 400 cm<sup>‐−1</sup> to 600 cm<sup>−1</sup>, which increase with Ti<sup>4+</sup> doping. Surface analysis by FE-SEM suggested a spherical morphology with a grain size of approximately 25 nm. EDX spectrum analysis proved the stoichiometry proportion of each element. The spinel structure is identified in Raman spectroscopy by five active vibrational modes (3T<sub>2g</sub> + E<sub>g</sub> + A<sub>1g</sub>). The surface area obtained from BET analysis varies between 5.74 to 17.52 (m<sup>2</sup>/g) for typical samples. Optical characterization was performed using UV–Visible spectroscopy. The Tauc plot's direct band gap ranges from 1.85 eV to 2.29 eV. The degradation of Methylene Blue (MB) dye in the presence of sunshine was used to assess the photocatalytic activity. Thus, it was found that the optimal photocatalyst arrangement was Co<sub>1.10</sub>Fe<sub>1.8</sub>Ti<sub>0.10</sub>O<sub>4</sub>, which showed a maximum degradation efficiency of 87.81 % after 140 min.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"323 ","pages":"Article 118807"},"PeriodicalIF":4.6,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154222","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}
Yingfa Tian , Haiyang Zhang , Guangyu Li , Yue Hu , Liyuan Fan , Lichao Jia
{"title":"Optimizing cathode contact layer thickness for enhanced efficiency and durability in solid oxide fuel cell stacks","authors":"Yingfa Tian , Haiyang Zhang , Guangyu Li , Yue Hu , Liyuan Fan , Lichao Jia","doi":"10.1016/j.mseb.2025.118827","DOIUrl":"10.1016/j.mseb.2025.118827","url":null,"abstract":"<div><div>The introduction of a contact layer between the cathode and the interconnect effectively reduces their interfacial resistance and improves overall solid oxide fuel cell performance. In this study, LaCo<sub>0.4</sub>Ni<sub>0.6</sub>O<sub>3</sub> (LCN) was selected as the cathode contact material due to its excellent electrical conductivity, excellent chemical compatibility, and thermal expansion coefficient (TEC) well matched with adjacent cell components. A series of thicknesses of the LCN layer was systematically investigated to elucidate its impact on cell performance. Experimental results demonstrated a peak power output of 104.28 W at 750 °C with an optimal LCN thickness of 0.4 mm, accompanied by robust long-term stability. A 22-cell stack achieved a total power output of 1144.8 W at 750 °C, maintaining stable operation with an average efficiency decay of only 0.5 % over five thermal cycles. Excessive thickness hindered reactant gas diffusion, while inadequate thickness caused localized cathode overheating (“burning”), leading to premature cell failure. These findings underscore the necessity of optimizing LCN contact layer thickness to achieve a balance between electrical performance, gas transport efficiency, and thermal management in SOFC stacks.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"323 ","pages":"Article 118827"},"PeriodicalIF":4.6,"publicationDate":"2025-09-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145154303","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}