Pub Date : 2025-02-24DOI: 10.1016/j.mseb.2025.118144
Hongwei Zhang , Yong Zeng , Ruyu Shi , Dong Yan , Lichao Jia , Wenying Zhang
The flow field is one of the important factors affecting the electrolytic performance of solid oxide electrolysis cell (SOEC). In this paper, a comprehensive three-dimensional SOEC single cell model is established, and its cathode flow configuration is evaluated numerically. Comparing with the electrolytic behavior of parallel flow field, cross flow field, and serpentine flow field, the rotary L-type flow field shows better performance. It has good gas distribution ability, enhances mass transfer, and thus improves electrolytic performance, while achieves a more uniform velocity and temperature distribution. In addition, the average first principal stress of the cathode, electrolyte and anode in the rotary L-type flow field is the smallest respectively, but the maximum first principal stress of the cathode, electrolyte and anode in the parallel flow field is the smallest respectively. The value and distribution of stress is not only affected by temperature gradient, but also related to the flow configurations.
{"title":"Evaluating the effect of flow configuration on the performance and thermal stress of solid oxide electrolysis cell","authors":"Hongwei Zhang , Yong Zeng , Ruyu Shi , Dong Yan , Lichao Jia , Wenying Zhang","doi":"10.1016/j.mseb.2025.118144","DOIUrl":"10.1016/j.mseb.2025.118144","url":null,"abstract":"<div><div>The flow field is one of the important factors affecting the electrolytic performance of solid oxide electrolysis cell (SOEC). In this paper, a comprehensive three-dimensional SOEC single cell model is established, and its cathode flow configuration is evaluated numerically. Comparing with the electrolytic behavior of parallel flow field, cross flow field, and serpentine flow field, the rotary L-type flow field shows better performance. It has good gas distribution ability, enhances mass transfer, and thus improves electrolytic performance, while achieves a more uniform velocity and temperature distribution. In addition, the average first principal stress of the cathode, electrolyte and anode in the rotary L-type flow field is the smallest respectively, but the maximum first principal stress of the cathode, electrolyte and anode in the parallel flow field is the smallest respectively. The value and distribution of stress is not only affected by temperature gradient, but also related to the flow configurations.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118144"},"PeriodicalIF":3.9,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143478611","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}
Pub Date : 2025-02-24DOI: 10.1016/j.mseb.2025.118142
Yiqing Wu, Xiangmei Ma, Bin Wang, Yanan Li, Shengtao Gao
The detrimental effects of ultraviolet (UV) and electromagnetic (EM) radiation on human health and physiological functions are well documented. The development of efficient shielding materials to mitigate these effects is therefore an urgent necessity. In this study, Zn/Ti-LDH@Ce/Fe-MOF@PPy composites were successfully prepared by hydrothermal synthesis and interfacial polymerisation. The properties of the composites were compared and analysed with those of pure Zn/Ti-LDH and Ce/Fe-MOF, and the results show that the prepared materials have excellent comprehensive properties, with a broad EAB of 5.2 GHz and a RLmin of −46.2 dB at 14.8 GHz at the thickness of 3 mm, while exhibiting excellent UV shielding capability.The present study offers novel concepts and efficacious methodologies for the engineering of high-performance microwave absorbing and UV shielding materials.
{"title":"Fabrication of Zn/Ti-LDH@Ce/Fe-MOF@PPy composite with efficient microwave absorbing and UV shielding properties","authors":"Yiqing Wu, Xiangmei Ma, Bin Wang, Yanan Li, Shengtao Gao","doi":"10.1016/j.mseb.2025.118142","DOIUrl":"10.1016/j.mseb.2025.118142","url":null,"abstract":"<div><div>The detrimental effects of ultraviolet (UV) and electromagnetic (EM) radiation on human health and physiological functions are well documented. The development of efficient shielding materials to mitigate these effects is therefore an urgent necessity. In this study, Zn/Ti-LDH@Ce/Fe-MOF@PPy composites were successfully prepared by hydrothermal synthesis and interfacial polymerisation. The properties of the composites were compared and analysed with those of pure Zn/Ti-LDH and Ce/Fe-MOF, and the results show that the prepared materials have excellent comprehensive properties, with a broad EAB of 5.2 GHz and a RL<sub>min</sub> of −46.2 dB at 14.8 GHz at the thickness of 3 mm, while exhibiting excellent UV shielding capability.The present study offers novel concepts and efficacious methodologies for the engineering of high-performance microwave absorbing and UV shielding materials.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118142"},"PeriodicalIF":3.9,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143474911","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}
Pub Date : 2025-02-24DOI: 10.1016/j.mseb.2025.118132
Leya Rose Raphael , Manaf Olongal , Neethu T.M. Balakrishnan , Sari P. Sasidharan , Abhilash Pullanchiyodan , Sujith Athiyanathil , Prasanth Raghavan
Novel electrospun gel polymer electrolytes (GPE) based on poly(acrylonitrile butadiene styrene) three-dimensional (3D) fibrous network membranes have been fabricated. The electrospinning parameters, including the solution and process parameters, were varied to explore improved non-woven membranes with better average fibre diameter, high porosity, and uniform morphology. The preliminary suitability of these membranes as a host matrix for polymer electrolytes in lithium ion batteries was assessed based on ionic conductivity. The properties of these membranes as polymer electrolytes were evaluated through hydrophobicity, porosity, electrolyte uptake, electrolyte retention ratio, cyclic voltammetry, and complex AC impedance studies. The GPEs exhibited excellent porosity (>80 %), good electrochemical performance, and an ionic conductivity of ∼ 10–3 Scm−1. This comprehensive study on the electrospinning parameters for preparing a 3D network of fibrous membranes as GPEs for lithium ion batteries is promising.
{"title":"Electrospun 3D fibrous network based on Poly(acrylonitrile butadiene styrene) as gel polymer electrolyte Membranes: An optimisation study","authors":"Leya Rose Raphael , Manaf Olongal , Neethu T.M. Balakrishnan , Sari P. Sasidharan , Abhilash Pullanchiyodan , Sujith Athiyanathil , Prasanth Raghavan","doi":"10.1016/j.mseb.2025.118132","DOIUrl":"10.1016/j.mseb.2025.118132","url":null,"abstract":"<div><div>Novel electrospun gel polymer electrolytes (GPE) based on poly(acrylonitrile butadiene styrene) three-dimensional (3D) fibrous network membranes have been fabricated. The electrospinning parameters, including the solution and process parameters, were varied to explore improved non-woven membranes with better average fibre diameter, high porosity, and uniform morphology. The preliminary suitability of these membranes as a host matrix for polymer electrolytes in lithium ion batteries was assessed based on ionic conductivity. The properties of these membranes as polymer electrolytes were evaluated through hydrophobicity, porosity, electrolyte uptake, electrolyte retention ratio, cyclic voltammetry, and complex AC impedance studies. The GPEs exhibited excellent porosity (>80 %), good electrochemical performance, and an ionic conductivity of ∼ 10<sup>–3</sup> Scm<sup>−1</sup>. This comprehensive study on the electrospinning parameters for preparing a 3D network of fibrous membranes as GPEs for lithium ion batteries is promising.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118132"},"PeriodicalIF":3.9,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143478612","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}
Environmental pollution has been perceived as one of the serious issues of the modern world. Textile effluents are especially of concern because they colour the drains and diminish the water quality. Herein, high crystalline Cu-doped WO3 nanoparticles were prepared using a facile chemical method. This study explores the impact of copper ions incorporated into WO3 to enhance the photocatalytic breakdown rate of textile effluent. Structural, morphology, and optical properties were studied using advanced instruments. The formation of a monoclinic WO3 phase in all synthesized samples was confirmed through X-ray diffraction (XRD) analysis. Optical studies revealed that Cu-doped WO3 nanoparticles exhibit a narrowed bandgap energy, facilitating the generation of free radicals capable of effectively degrading textile effluent dye molecules. Under natural sunlight, the Cu-doped WO3 demonstrated exceptional photocatalytic efficiency, achieving 96.1 % degradation of Rhodamine 6G (RG) and 91.7 % degradation of Methylene Blue (MB) within 2 h. The incorporation of Cu dopants provided an efficient pathway for electron excitation from the valence to the conduction band, resulting in enhanced photocatalytic performance compared to pristine WO3. Specifically, 5 % Cu-doped WO3 nanoparticles exhibited consistent photocatalytic activity, with rate constants of 0.0598 min–1 for RG and 0.0437 min–1 for MB degradation, underscoring their potential for efficient organic pollutant removal. The stability and reusability of the catalyst were validated through reusability and scavenger experiments, confirming the robustness of the photocatalytic process. Furthermore, the toxicological effects of the photocatalytically degraded byproducts, D-RG and D-MB, were evaluated using Caenorhabditis elegans as an in vivo model, providing insights into the environmental safety of the degradation process. These findings highlight the potential of Cu-doped WO3 nanoparticles as a sustainable and efficient photocatalyst for environmental remediation, particularly in the treatment of textile effluents.
{"title":"Rapid photocatalytic degradation of Industrial dyes and investigation on toxicological effect of the treated water using copper incorporated tungsten oxide nanoparticles","authors":"Govindhasamy Murugadoss , Rajesh Kumar Manavalan , Nachimuthu Venkatesh , Govindhan Thiruppathi , Palanisamy Sundararaj , Dakshana Murugan , Kamalan Kirubaharan","doi":"10.1016/j.mseb.2025.118148","DOIUrl":"10.1016/j.mseb.2025.118148","url":null,"abstract":"<div><div>Environmental pollution has been perceived as one of the serious issues of the modern world. Textile effluents are especially of concern because they colour the drains and diminish the water quality. Herein, high crystalline Cu-doped WO<sub>3</sub> nanoparticles were prepared using a facile chemical method. This study explores the impact of copper ions incorporated into WO<sub>3</sub> to enhance the photocatalytic breakdown rate of textile effluent. Structural, morphology, and optical properties were studied using advanced instruments. The formation of a monoclinic WO<sub>3</sub> phase in all synthesized samples was confirmed through X-ray diffraction (XRD) analysis. Optical studies revealed that Cu-doped WO<sub>3</sub> nanoparticles exhibit a narrowed bandgap energy, facilitating the generation of free radicals capable of effectively degrading textile effluent dye molecules. Under natural sunlight, the Cu-doped WO<sub>3</sub> demonstrated exceptional photocatalytic efficiency, achieving 96.1 % degradation of Rhodamine 6G (RG) and 91.7 % degradation of Methylene Blue (MB) within 2 h. The incorporation of Cu dopants provided an efficient pathway for electron excitation from the valence to the conduction band, resulting in enhanced photocatalytic performance compared to pristine WO<sub>3</sub>. Specifically, 5 % Cu-doped WO<sub>3</sub> nanoparticles exhibited consistent photocatalytic activity, with rate constants of 0.0598 min<sup>–1</sup> for RG and 0.0437 min<sup>–1</sup> for MB degradation, underscoring their potential for efficient organic pollutant removal. The stability and reusability of the catalyst were validated through reusability and scavenger experiments, confirming the robustness of the photocatalytic process. Furthermore, the toxicological effects of the photocatalytically degraded byproducts, D-RG and D-MB, were evaluated using<!--> <em>Caenorhabditis elegans</em> <!-->as an in vivo model, providing insights into the environmental safety of the degradation process. These findings highlight the potential of Cu-doped WO<sub>3</sub> nanoparticles as a sustainable and efficient photocatalyst for environmental remediation, particularly in the treatment of textile effluents.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118148"},"PeriodicalIF":3.9,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143465303","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}
Pub Date : 2025-02-22DOI: 10.1016/j.mseb.2025.118145
Yuhan Xiao , Weilin Jia , Mingrun Du , Zepeng Li , Yu Ma , Yunling Zou , Chenmiao Ma , Xueting Yi , Jingya Wang , Yuan Li , Huanbin Li
In this study, high-entropy (YxEr1-x)2(Ti0.2Zr0.2Hf0.2Ge0.2Sn0.2)2O7 (where x = 0.01–0.05, 0.1) oxide (YEHEO) with a single-phase fluorite structure has been synthesized via a simple solid-state reaction method and investigated as a promising thermal barrier coating (TBC) material with potential applications in optical pressure sensing. The samples exhibit excellent thermal stability at 1500 °C for 5 h, with a Vickers hardness of 9–10 GPa, comparable to that of traditional yttria-stabilized zirconia (YSZ). Due to the high-entropy effect, the thermal expansion coefficient of these samples is higher than that of YSZ and single-component zirconates, ranging from 12.4879 to 13.0633 × 10−6 K−1. Under 405 nm laser excitation, the YEHEO samples emit bright green light, which is attributed to the 4S3/2 → 4I15/2 transition of doped Er3+. Among all samples, the YEHEO sample with x = 0.03 demonstrates the highest fluorescence intensity, low thermal conductivity (1.38–1.56 W·m−1·K−1), and moderate fracture toughness (2.6 MPa·m1/2). The luminescence peak center (4S3/2 → 4I15/2) of this sample exhibits a linear redshift with increasing pressure, with a pressure coefficient of 0.0826 nm/GPa. This research provides valuable guidance for the development of novel high-entropy oxide TBC materials with high performance and potential optical stress sensing applications.
{"title":"High-entropy (YxEr1-x)2(Ti0.2Zr0.2Hf0.2Ge0.2Sn0.2)2O7 oxide: A promising thermal barrier coating material with potential fluorescent Nondestructive Function","authors":"Yuhan Xiao , Weilin Jia , Mingrun Du , Zepeng Li , Yu Ma , Yunling Zou , Chenmiao Ma , Xueting Yi , Jingya Wang , Yuan Li , Huanbin Li","doi":"10.1016/j.mseb.2025.118145","DOIUrl":"10.1016/j.mseb.2025.118145","url":null,"abstract":"<div><div>In this study, high-entropy (Y<sub>x</sub>Er<sub>1-x</sub>)<sub>2</sub>(Ti<sub>0.2</sub>Zr<sub>0.2</sub>Hf<sub>0.2</sub>Ge<sub>0.2</sub>Sn<sub>0.2</sub>)<sub>2</sub>O<sub>7</sub> (where x = 0.01–0.05, 0.1) oxide (YEHEO) with a single-phase fluorite structure has been synthesized via a simple solid-state reaction method and investigated as a promising thermal barrier coating (TBC) material with potential applications in optical pressure sensing. The samples exhibit excellent thermal stability at 1500 °C for 5 h, with a Vickers hardness of 9–10 GPa, comparable to that of traditional yttria-stabilized zirconia (YSZ). Due to the high-entropy effect, the thermal expansion coefficient of these samples is higher than that of YSZ and single-component zirconates, ranging from 12.4879 to 13.0633 × 10<sup>−6</sup> K<sup>−1</sup>. Under 405 nm laser excitation, the YEHEO samples emit bright green light, which is attributed to the <sup>4</sup>S<sub>3/2</sub> → <sup>4</sup>I<sub>15/2</sub> transition of doped Er<sup>3+</sup>. Among all samples, the YEHEO sample with x = 0.03 demonstrates the highest fluorescence intensity, low thermal conductivity (1.38–1.56 W·m<sup>−1</sup>·K<sup>−1</sup>), and moderate fracture toughness (2.6 MPa·m<sup>1/2</sup>). The luminescence peak center (<sup>4</sup>S<sub>3/2</sub> → <sup>4</sup>I<sub>15/2</sub>) of this sample exhibits a linear redshift with increasing pressure, with a pressure coefficient of 0.0826 nm/GPa. This research provides valuable guidance for the development of novel high-entropy oxide TBC materials with high performance and potential optical stress sensing applications.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118145"},"PeriodicalIF":3.9,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143471646","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}
Pub Date : 2025-02-21DOI: 10.1016/j.mseb.2025.118087
Rabbia Noor , Hafiz Tauqeer Ali , S. Nazir
The effects of Re/Os-substitution at the Ir-site on the physical behavior of the LuNiIrO through DFT simulations are studied. A ferrimagnetic (FiM) Mott-insulating state is evident in the pristine one due to unusual . In doped systems, from various spin orientations, the FiM-I state is found to be the stable one with an insulator-to-metal transition evident in both doped motifs. The spin moment () on the Ni/Ir/Re/Os ions confirms the valence state of ＋ 2///. Surprisingly, Ir turns out to be in a in both doped cases as becomes almost zero (0.08/). The predicted Curie temperature () for the pristine system is 214 K accompanied by a significant magnetic anisotropy energy (MAE) constant (K) of 0.80 erg/cm owing to the easy c-axis. Finally, a minor reduction in the and MAE in the doped ones is observed due to a slight decrease in structural distortions.
{"title":"Re/Os-doping induced insulator-to-half metal transition and magnetic anisotropy energy in Lu2NiIrO6","authors":"Rabbia Noor , Hafiz Tauqeer Ali , S. Nazir","doi":"10.1016/j.mseb.2025.118087","DOIUrl":"10.1016/j.mseb.2025.118087","url":null,"abstract":"<div><div>The effects of Re/Os-substitution at the Ir-site on the physical behavior of the Lu<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>NiIrO<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> through DFT simulations are studied. A ferrimagnetic (FiM) Mott-insulating state is evident in the pristine one due to unusual <span><math><mrow><msub><mrow><mi>J</mi></mrow><mrow><mi>e</mi><mi>f</mi><mi>f</mi></mrow></msub><mo>=</mo><mfrac><mrow><mn>1</mn></mrow><mrow><mn>2</mn></mrow></mfrac></mrow></math></span>. In doped systems, from various spin orientations, the FiM-I state is found to be the stable one with an insulator-to-metal transition evident in both doped motifs. The spin moment (<span><math><msub><mrow><mi>m</mi></mrow><mrow><mi>s</mi></mrow></msub></math></span>) on the Ni/Ir/Re/Os ions confirms the valence state of ＋ 2/<span><math><mrow><mo>+</mo><mn>4</mn></mrow></math></span>/<span><math><mrow><mo>+</mo><mn>5</mn></mrow></math></span>/<span><math><mrow><mo>+</mo><mn>5</mn></mrow></math></span>. Surprisingly, Ir turns out to be in a <span><math><mrow><mo>+</mo><mn>3</mn></mrow></math></span> in both doped cases as <span><math><msub><mrow><mi>m</mi></mrow><mrow><mi>s</mi></mrow></msub></math></span> becomes almost zero (<span><math><mo>−</mo></math></span>0.08/<span><math><mrow><mo>−</mo><mn>0</mn><mo>.</mo><mn>10</mn><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></mrow></math></span>). The predicted Curie temperature (<span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>C</mi></mrow></msub></math></span>) for the pristine system is 214 K accompanied by a significant magnetic anisotropy energy (MAE) constant (K) of 0.80<span><math><mrow><mo>∼</mo><mo>×</mo><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mn>9</mn></mrow></msup></mrow></math></span> erg/cm<span><math><msup><mrow></mrow><mrow><mn>3</mn></mrow></msup></math></span> owing to the easy <em>c</em>-axis. Finally, a minor reduction in the <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>C</mi></mrow></msub></math></span> and MAE in the doped ones is observed due to a slight decrease in structural distortions.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118087"},"PeriodicalIF":3.9,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455079","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}
Pub Date : 2025-02-21DOI: 10.1016/j.mseb.2025.118136
Nimra Azeem , M. Waqas Iqbal , Abhinav Kumar , Subhash Chandra , Ahmad Ayyaz , Ibad Ur Rehman , Vijayalaxmi Mishra , N.A. Ismayilova , Hussein Alrobei
Structural, electronic, optical, and mechanical properties of Cs2CuMoX6 (X = Cl, Br) double perovskites were investigated with the aid of density functional theory (DFT) calculations. However, these materials have also proved to be promising candidates for lead-free perovskite solar cells as they can exhibit tunable electronic properties and are more stable. We find that Cs2CuMoX6 (X = Cl, Br) has favorable structural and thermodynamic stability based on tolerance factors of 0.96 for Cs2CuMoCl6 and 0.95 for Cs2CuMoBr6, and formation energies of −2.38 eV/atom for Cs2CuMoCl6 and −2.42 eV/atom for Cs2CuMoBr6. Electronic structure calculations show that Cs2CuMoCl6 and Cs2CuMoBr6 have indirect band gaps of 1.28 eV and 1.15 eV for solar light absorption, respectively. Cs2CuMoBr6 shows better light absorption in the 2.5–3.5 eV range and a higher refractive index, making it ideal for solar cells. On the other hand, Cs2CuMoCl6 has higher reflectivity at low energies and stronger absorption at higher energies, making it more suitable for reflective coatings and optical filters. Mechanical properties analysis suggests reasonable stability, but the brittle nature of these materials raises caution regarding the fabrication of devices. Additionally, the calculated elastic constants indicate that these materials are anisotropic in their mechanical behavior and may be affected by other mechanical stresses. Overall, our findings demonstrate the great potential of Cs2CuMoX6 double perovskite materials for sustainable energy applications, particularly for solar cells.
{"title":"First principles investigation of electronic, magnetic, optical, and mechanical properties halide double perovskites Cs2CuMoX6 (X = Cl, Br) for sustainable energy applications","authors":"Nimra Azeem , M. Waqas Iqbal , Abhinav Kumar , Subhash Chandra , Ahmad Ayyaz , Ibad Ur Rehman , Vijayalaxmi Mishra , N.A. Ismayilova , Hussein Alrobei","doi":"10.1016/j.mseb.2025.118136","DOIUrl":"10.1016/j.mseb.2025.118136","url":null,"abstract":"<div><div>Structural, electronic, optical, and mechanical properties of Cs<sub>2</sub>CuMoX<sub>6</sub> (X = Cl, Br) double perovskites were investigated with the aid of density functional theory (DFT) calculations. However, these materials have also proved to be promising candidates for lead-free perovskite solar cells as they can exhibit tunable electronic properties and are more stable. We find that Cs<sub>2</sub>CuMoX<sub>6</sub> (X = Cl, Br) has favorable structural and thermodynamic stability based on tolerance factors of 0.96 for Cs<sub>2</sub>CuMoCl<sub>6</sub> and 0.95 for Cs<sub>2</sub>CuMoBr<sub>6</sub>, and formation energies of −2.38 eV/atom for Cs<sub>2</sub>CuMoCl<sub>6</sub> and −2.42 eV/atom for Cs<sub>2</sub>CuMoBr<sub>6</sub>. Electronic structure calculations show that Cs<sub>2</sub>CuMoCl<sub>6</sub> and Cs<sub>2</sub>CuMoBr<sub>6</sub> have indirect band gaps of 1.28 eV and 1.15 eV for solar light absorption, respectively. Cs<sub>2</sub>CuMoBr<sub>6</sub> shows better light absorption in the 2.5–3.5 eV range and a higher refractive index, making it ideal for solar cells. On the other hand, Cs<sub>2</sub>CuMoCl<sub>6</sub> has higher reflectivity at low energies and stronger absorption at higher energies, making it more suitable for reflective coatings and optical filters. Mechanical properties analysis suggests reasonable stability, but the brittle nature of these materials raises caution regarding the fabrication of devices. Additionally, the calculated elastic constants indicate that these materials are anisotropic in their mechanical behavior and may be affected by other mechanical stresses. Overall, our findings demonstrate the great potential of Cs<sub>2</sub>CuMoX<sub>6</sub> double perovskite materials for sustainable energy applications, particularly for solar cells.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118136"},"PeriodicalIF":3.9,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143465302","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}
Pub Date : 2025-02-21DOI: 10.1016/j.mseb.2025.118139
S. Murugan, M. Ashokkumar
This study investigates the potential of transition metal-doped ZnS quantum dots (QDs) for solar energy harvesting, focusing on their large surface area and unique optical properties. Using a simple co-precipitation method, Cu-doped and (TM, Cu) dual-doped ZnS QDs were synthesized, with TM representing Mg, Mn, and Ag. Comprehensive characterization, including XRD, TEM, EDAX, XPS, and UV–Vis spectroscopy, confirmed successful doping and the cubic phase of ZnS, with crystallite sizes between 1.39 and 1.60 nm. The doping enhanced the band gaps due to quantum confinement, ranging from 3.65 to 4.09 eV. We focused on photocatalytic degradation of crystal violet dye, where (Ag, Cu) dual-doped QDs showed 99 % efficiency in 100 min. Kinetic analysis identified these QDs as superior, with a high rate constant and short half-life. Additionally, an innovative PVA/QDs membrane demonstrated degradation efficiencies of 62 % to 95 %, showing promise for environmental cleanup under solar illumination.
{"title":"Enhanced sunlight-driven photocatalytic activity of (Cu, TM) (TM = Mg, Mn, Ag) dual-doped ZnS quantum dots for multi-dye degradation and improved reusability through PVA polymer Integration","authors":"S. Murugan, M. Ashokkumar","doi":"10.1016/j.mseb.2025.118139","DOIUrl":"10.1016/j.mseb.2025.118139","url":null,"abstract":"<div><div>This study investigates the potential of transition metal-doped ZnS quantum dots (QDs) for solar energy harvesting, focusing on their large surface area and unique optical properties. Using a simple co-precipitation method, Cu-doped and (TM, Cu) dual-doped ZnS QDs were synthesized, with TM representing Mg, Mn, and Ag. Comprehensive characterization, including XRD, TEM, EDAX, XPS, and UV–Vis spectroscopy, confirmed successful doping and the cubic phase of ZnS, with crystallite sizes between 1.39 and 1.60 nm. The doping enhanced the band gaps due to quantum confinement, ranging from 3.65 to 4.09 eV. We focused on photocatalytic degradation of crystal violet dye, where (Ag, Cu) dual-doped QDs showed 99 % efficiency in 100 min. Kinetic analysis identified these QDs as superior, with a high rate constant and short half-life. Additionally, an innovative PVA/QDs membrane demonstrated degradation efficiencies of 62 % to 95 %, showing promise for environmental cleanup under solar illumination.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118139"},"PeriodicalIF":3.9,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455078","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}
Highly fluorescent natural carbon dots (NCDs) were synthesized using Ixora coccinea flower extract. These amorphous NCDs, around 3 nm in size, were characterized by FT-IR, confirming the presence of functional groups such as –OH, C–H, C=O, and C-N. Optical properties of the NCDs were explored through UV–Visible and fluorescence spectroscopy. A ZnO-NPs@NCDs composite was prepared, with a band-gap value of 3.58 eV, indicating its UV responsiveness. FT-IR analysis revealed carbonyl and hydroxyl functional groups in the composite. XRD confirmed the hexagonal Wurtzite phase of ZnO, with an average particle size of 36.42 nm, determined by Scherrer’s equation. Raman studies showed a reduction in amorphous nature due to the integration of crystalline ZnO-NPs. XPS analysis detailed the chemical composition and elemental states of the composite. ZnO-NPs@NCDs acted as an efficient catalyst in the photocatalytic degradation of MO dye, achieving 95 % degradation within 50 min, due to enhanced synergistic effects and interfacial interactions.
{"title":"Photocatalysis of an organic pollutant using ZnOsemiconductor nanoparticles embedded biogenic nitrogen doped carbon dots","authors":"Chandrasekaran Dhanush , Maya Ismayati , Mathur Gopalakrishnan Sethuraman","doi":"10.1016/j.mseb.2025.118090","DOIUrl":"10.1016/j.mseb.2025.118090","url":null,"abstract":"<div><div>Highly fluorescent natural carbon dots (NCDs) were synthesized using <em>Ixora coccinea</em> flower extract. These amorphous NCDs, around 3 nm in size, were characterized by FT-IR, confirming the presence of functional groups such as –OH, C–H, C=O, and C-N. Optical properties of the NCDs were explored through UV–Visible and fluorescence spectroscopy. A ZnO-NPs@NCDs composite was prepared, with a band-gap value of 3.58 eV, indicating its UV responsiveness. FT-IR analysis revealed carbonyl and hydroxyl functional groups in the composite. XRD confirmed the hexagonal Wurtzite phase of ZnO, with an average particle size of 36.42 nm, determined by Scherrer’s equation. Raman studies showed a reduction in amorphous nature due to the integration of crystalline ZnO-NPs. XPS analysis detailed the chemical composition and elemental states of the composite. ZnO-NPs@NCDs acted as an efficient catalyst in the photocatalytic degradation of MO dye, achieving 95 % degradation within 50 min, due to enhanced synergistic effects and interfacial interactions.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118090"},"PeriodicalIF":3.9,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455077","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}
Pub Date : 2025-02-20DOI: 10.1016/j.mseb.2025.118141
S. Muthamizh , A. Dheebanathan , Sandhanasamy Devanesan , S. Vasugi , K. Arul varman
One of the remaining obstacles to the sustainable approach is the development of outstanding economical, eco-friendly, and efficient materials for wastewater treatment. In this instance, we created a synthetic binary nano composite based on poly(aniline-co-pyrrole) (PANI-PPy) and copper tungstate (CuWO4) for the purposes of antibacterial treatment and dye degradation. In the current work, composite formation was carried out to introduce different polymers onto the copper tungstate surface which was fabricated using conventional hydrothermal synthesis. The structure, morphology, and size of the pure copper tungstate and polymer composited with CuWO4 were further examined by XRD, FTIR, FE-SEM, and HR-TEM. XRD results confirmed with JCPDS Card No 01-088-0269. FE-SEM and HR-TEM results revels that the synthesized CuWO4 and polymer composite were in flower shape. The purpose of this binary-nanocomposites was to break down organic dyes like rhodamine B (RhB). Many aspects of the photocatalysis progression, including the rate of the reaction, the percentage of degradation, the scavenger test, and the effect of photodegradation on both pure and composite materials, were examined. Under visible light at room temperature, the pure copper tungstate and composite were able to eliminate 97 % and 96 % of the RhB dye solution in 80 and 40 min respectively. The antibacterial properties of bimetallic oxides on bacteria were studied. With Mueller-Hinton broth, Escherichia coli and Staphylococcus aureus are used in this work to test the antibacterial activity of copper tungstate and its polymer composite. Maximum Zone of inhibition was found against Ecoli (15 mm) and S. aureus (20 mm) at the concentration of 100 µg/ml. Cytotoxicity of the nanocomposites towards Normal Human Dermal Fibroblasts (NHDF) to assess its potential biocompatibility.
{"title":"Improved photocatalytic and antibacterial properties by hydrothermally fabricate CuWO4/PANI-Ppy nanocomposites","authors":"S. Muthamizh , A. Dheebanathan , Sandhanasamy Devanesan , S. Vasugi , K. Arul varman","doi":"10.1016/j.mseb.2025.118141","DOIUrl":"10.1016/j.mseb.2025.118141","url":null,"abstract":"<div><div>One of the remaining obstacles to the sustainable approach is the development of outstanding economical, eco-friendly, and efficient materials for wastewater treatment. In this instance, we created a synthetic binary nano composite based on poly(aniline-co-pyrrole) (PANI-PPy) and copper tungstate (CuWO<sub>4</sub>) for the purposes of antibacterial treatment and dye degradation. In the current work, composite formation was carried out to introduce different polymers onto the copper tungstate surface which was fabricated using conventional hydrothermal synthesis. The structure, morphology, and size of the pure copper tungstate and polymer composited with CuWO<sub>4</sub> were further examined by XRD, FTIR, FE-SEM, and HR-TEM. XRD results confirmed with JCPDS Card No 01-088-0269. FE-SEM and HR-TEM results revels that the synthesized CuWO<sub>4</sub> and polymer composite were in flower shape. The purpose of this binary-nanocomposites was to break down organic dyes like rhodamine B (RhB). Many aspects of the photocatalysis progression, including the rate of the reaction, the percentage of degradation, the scavenger test, and the effect of photodegradation on both pure and composite materials, were examined. Under visible light at room temperature, the pure copper tungstate and composite were able to eliminate 97 % and 96 % of the RhB dye solution in 80 and 40 min respectively. The antibacterial properties of bimetallic oxides on bacteria were studied. With Mueller-Hinton broth, <em>Escherichia coli and Staphylococcus aureus</em> are used in this work to test the antibacterial activity of copper tungstate and its polymer composite. Maximum Zone of inhibition was found against <em>Ecoli</em> (15 mm) and <em>S. aureus</em> (20 mm) at the concentration of 100 µg/ml. Cytotoxicity of the nanocomposites towards Normal Human Dermal Fibroblasts (NHDF) to assess its potential biocompatibility.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"316 ","pages":"Article 118141"},"PeriodicalIF":3.9,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143455076","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}
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