Materials Science and Engineering: B最新文献

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Exploring the potential nexus of water electrolysis by the bimetallic nickel copper-metal organic frameworks integrated with S-rGO 探索双金属镍铜金属有机框架与S-rGO集成的潜在水电解联系
IF 3.9 3区 材料科学
Materials Science and Engineering: B Pub Date : 2025-05-12 DOI: 10.1016/j.mseb.2025.118405
Krishnendu M. Nair, Selvaraju Thangavelu
{"title":"Exploring the potential nexus of water electrolysis by the bimetallic nickel copper-metal organic frameworks integrated with S-rGO","authors":"Krishnendu M. Nair,&nbsp;Selvaraju Thangavelu","doi":"10.1016/j.mseb.2025.118405","DOIUrl":"10.1016/j.mseb.2025.118405","url":null,"abstract":"<div><div>The deliberate design of an effective, robust, and cost-effective electrocatalyst for hydrogen generation through water electrolysis plays a crucial role to combat the energy crisis and mitigating the rapid exhaustion of fossil fuels. Herein, we successfully synthesized a bifunctional electrocatalyst using highly porous bimetallic organic frameworks (NiCu-MOFs) integrated with sulphur doped reduced graphene oxide (S-rGO). At the current density of 10 mA cm<sup>−2</sup>, the resultant two-dimensional electrocatalyst, S-rGO@NiCu-MOF manifests excellent catalytic efficiency for HER in acidic media with the low overpotential of 51 mV and OER in alkaline media with the overpotential of 220 mV relative to RHE. Moreover, two electrode system was implemented with S-rGO@NiCu-MOFs as both the anode and cathode to facilitate overall water splitting at a remarkable low cell voltage of 1.53 V at 10 mA cm<sup>−2</sup> current density in alkaline media, exhibiting superior activity compared to the integrated ideal RuO<sub>2</sub> and Pt/C catalyst couple.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"320 ","pages":"Article 118405"},"PeriodicalIF":3.9,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143936821","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}
引用次数: 0
Low-frequency ultrasound-enabled synthesis of Ag/TiO2/g-C3N4 nanocomposites for efficient visible-light-driven photocatalysis 高效可见光驱动光催化的Ag/TiO2/g-C3N4纳米复合材料的低频超声合成
IF 3.9 3区 材料科学
Materials Science and Engineering: B Pub Date : 2025-05-12 DOI: 10.1016/j.mseb.2025.118408
S.K. Sheik Moideen Thaha , M. Pushpa Hasini , Resmy R Nair , P. Sathish Kumar , K. Jeyajothi , L. Muruganandam , C. Rajasekaran , Nagaraj Basavegowda
{"title":"Low-frequency ultrasound-enabled synthesis of Ag/TiO2/g-C3N4 nanocomposites for efficient visible-light-driven photocatalysis","authors":"S.K. Sheik Moideen Thaha ,&nbsp;M. Pushpa Hasini ,&nbsp;Resmy R Nair ,&nbsp;P. Sathish Kumar ,&nbsp;K. Jeyajothi ,&nbsp;L. Muruganandam ,&nbsp;C. Rajasekaran ,&nbsp;Nagaraj Basavegowda","doi":"10.1016/j.mseb.2025.118408","DOIUrl":"10.1016/j.mseb.2025.118408","url":null,"abstract":"<div><div>The low-frequency (40 kHz) ultrasound-assisted sonochemical approach (LFUS) was adopted to prepare plasmonic Ag metallic nanoparticles tethered at the p-n heterojunction (g-C<sub>3</sub>N<sub>4</sub>/TiO<sub>2</sub>) to harvest the maximum portion of visible light from solar irradiation. The g-C<sub>3</sub>N<sub>4</sub> composites was prepared via the thermal condensation of TiO<sub>2</sub> and plasmonic Ag nanoparticles (NPs) by LFUS for comparison. The formation of p-n heterojunction and plasmonic NPs with interatomic layer distances of 0.34 and 0.31 nm for TiO<sub>2</sub> and g-C<sub>3</sub>N<sub>4</sub> was confirmed by TEM analysis. XPS analysis confirmed the existence of metallic Ag and reduced Ti<sup>3+</sup> states, indicative of p-n junction formation and strong interfacial interactions with g-C<sub>3</sub>N<sub>4</sub>. The photocatalytic efficiency of the ternary and binary nanocomposites was evaluated using the model pollutant methylene blue (MB). A pathway of degradation was suggested based on the transformed product analysis (HRMS/QTof/MS) which revealed up to 12 major intermediates during the photocatalytic process. Finally, a plausible degradation mechanism was proposed for the comprehensive understanding of the photocatalytic process.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"320 ","pages":"Article 118408"},"PeriodicalIF":3.9,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143936282","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}
引用次数: 0
Dielectric properties and polarization mechanisms of the DLC-interlayered Schottky structures under low-moderate and high-temperatures 低、中、高温条件下dlc -层间Schottky结构的介电性能及极化机制
IF 3.9 3区 材料科学
Materials Science and Engineering: B Pub Date : 2025-05-10 DOI: 10.1016/j.mseb.2025.118406
Rengin Beruj Bozkurt , Esra Evcin Baydilli , Ahmet Kaymaz , Şemsettin Altındal , Haziret Durmuş
{"title":"Dielectric properties and polarization mechanisms of the DLC-interlayered Schottky structures under low-moderate and high-temperatures","authors":"Rengin Beruj Bozkurt ,&nbsp;Esra Evcin Baydilli ,&nbsp;Ahmet Kaymaz ,&nbsp;Şemsettin Altındal ,&nbsp;Haziret Durmuş","doi":"10.1016/j.mseb.2025.118406","DOIUrl":"10.1016/j.mseb.2025.118406","url":null,"abstract":"<div><div>The primary objective of this study is to elucidate the temperature-dependent polarization mechanisms of the diamond-like carbon (DLC) interlayered Schottky structures (SSs). The capacitance/conductance data were obtained for the temperature range of 80–410 K to achieve this objective, and the impedance spectroscopy method was utilized to ascertain the fundamental dielectric parameters, encompassing dielectric constant, dielectric loss, loss tangent, ac-conductivity, and electric modulus. Consequently, a significant behavioral disparity was observed by the parameters across three distinct temperature ranges, and these regions were classified as low (LTs), moderate (MTs), and high temperatures (HTs). The experimental findings have also demonstrated that various polarization mechanisms were either collectively or individually effective for the specific temperature regions. To elaborate further, it was understood that dipole polarization and trapping mechanisms were predominant in LTs, while Maxwell-Wagner mechanisms predominate in MTs. It has also been determined that space charge and Maxwell-Wagner polarizations were dominant mechanisms in HTs.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"320 ","pages":"Article 118406"},"PeriodicalIF":3.9,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143928562","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}
引用次数: 0
Phenylfluorone and alizarin as metal-free sensitizers in dye sensitized solar cells 苯氟酮和茜素在染料敏化太阳能电池中的无金属敏化剂作用
IF 3.9 3区 材料科学
Materials Science and Engineering: B Pub Date : 2025-05-10 DOI: 10.1016/j.mseb.2025.118390
Ewelina Krawczak , Agata Zdyb , Marcin Łapiński , Agnieszka Nosal-Wiercińska , Grzegorz Gazdowicz
{"title":"Phenylfluorone and alizarin as metal-free sensitizers in dye sensitized solar cells","authors":"Ewelina Krawczak ,&nbsp;Agata Zdyb ,&nbsp;Marcin Łapiński ,&nbsp;Agnieszka Nosal-Wiercińska ,&nbsp;Grzegorz Gazdowicz","doi":"10.1016/j.mseb.2025.118390","DOIUrl":"10.1016/j.mseb.2025.118390","url":null,"abstract":"<div><div>The alizarin and phenylfluorone metal-free dyes were adsorbed on the surface of TiO<sub>2</sub> nanoparticles constituting mesoporous coating of the photoanode, and acted as sensitizers in dye-sensitized solar cells (DSSC). Due to adsorption, the light absorption was extended to 600 nm and light harvesting efficiency exceeded 65 %. The chemical state of the surface of TiO<sub>2</sub> nanoparticles was investigated before and after sensitization by X-ray photoemission spectroscopy (XPS) and X-ray absorption spectroscopy (XAS), showing that Ti-Ti bonds dominate and continuous crystalline structure is present up to the surface. The positions of bands measured by Fourier transform infrared spectroscopy (FTIR) was studied in the context of changes linked to the adsorption process. Better photovoltaic parameters for phenylfluorone are consistent with lower internal resistance of the cells determined by electrochemical impedance spectroscopy (EIS). Ageing of the photocells and introduction of a back reflective layer improved their performance.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"320 ","pages":"Article 118390"},"PeriodicalIF":3.9,"publicationDate":"2025-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143928563","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}
引用次数: 0
Preparation and antibacterial properties of visible-light-active ZnO/Allicin nanocomposites 可见光活性ZnO/蒜素纳米复合材料的制备及其抗菌性能
IF 3.9 3区 材料科学
Materials Science and Engineering: B Pub Date : 2025-05-09 DOI: 10.1016/j.mseb.2025.118398
Yan Li , Ming Shen , Jing Kong
{"title":"Preparation and antibacterial properties of visible-light-active ZnO/Allicin nanocomposites","authors":"Yan Li ,&nbsp;Ming Shen ,&nbsp;Jing Kong","doi":"10.1016/j.mseb.2025.118398","DOIUrl":"10.1016/j.mseb.2025.118398","url":null,"abstract":"<div><div>Although the antibacterial properties of ZnO nanoparticles have been widely studied for potential biomedical applications, their relatively mild antibacterial activity still limits the clinical application of ZnO-based antibacterial materials. Here, we reported a new method to improve the antibacterial activity and visible light absorption of ZnO nanoparticles by incorporating allicin on the surface. The synthesis was performed through a simple condensation reflux reaction to obtain the designed series of ZnO/Allicin composites. FT-IR, XRD, and TEM analysis proved the structure and composition of the obtained composites. All composites show visible light absorption in the UV–visible diffuse reflectance spectroscopy analysis. Through antibacterial activity tests, the ZnO/allincin-1 % sample showed significantly enhanced activity (2-fold increase) against <em>Staphylococcus aureus</em> after visible light excitation. Antibacterial mechanistic investigations reveal that the composition of allicin with the ZnO nanoparticles not only improves ROS productive ability but also enhances the release of Zn<sup>2+</sup>. Overall, this study provides a practical, convenient, and economic strategy to refine the visible light absorption and antibacterial activity of ZnO without introducing more toxic metal ions. In the meantime, this new nanomaterial could be a good starting point for initiating clinically applicable ZnO nanocomposites.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"320 ","pages":"Article 118398"},"PeriodicalIF":3.9,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143922811","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}
引用次数: 0
Copper-doped BiOCl nanoflowers promote efficient formate production in electrochemical CO2 reduction reaction 掺杂铜的BiOCl纳米花促进了电化学CO2还原反应中甲酸酯的高效生成
IF 3.9 3区 材料科学
Materials Science and Engineering: B Pub Date : 2025-05-09 DOI: 10.1016/j.mseb.2025.118402
Zhen Zheng, Ya Liu, Guoyu Hou, Yu Zhang
{"title":"Copper-doped BiOCl nanoflowers promote efficient formate production in electrochemical CO2 reduction reaction","authors":"Zhen Zheng,&nbsp;Ya Liu,&nbsp;Guoyu Hou,&nbsp;Yu Zhang","doi":"10.1016/j.mseb.2025.118402","DOIUrl":"10.1016/j.mseb.2025.118402","url":null,"abstract":"<div><div>Cu-doped BiOCl nanomaterials with different morphologies were synthesized via a hydrothermal method for electrochemical CO<sub>2</sub> reduction. The optimal Cu content effectively adjusted the electronic structure of Bi, facilitating *OCHO intermediate formation and enhancing the catalytic current density and durability, achieving a FE<sub>formate</sub> of 92% at only –0.8 V vs. RHE.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"320 ","pages":"Article 118402"},"PeriodicalIF":3.9,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143922810","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}
引用次数: 0
Au@Fe2O3 nanoflowers as highly sensitive SERS substrates to detect organic pollutants in water Au@Fe2O3纳米花作为高度敏感的SERS底物来检测水中的有机污染物
IF 3.9 3区 材料科学
Materials Science and Engineering: B Pub Date : 2025-05-09 DOI: 10.1016/j.mseb.2025.118396
Yunsheng Shang , Xue Zhang , Xuemei Wang , Jin Yang , Xinxin Shi , Lu-Lu Qu , Yingqiu Gu
{"title":"Au@Fe2O3 nanoflowers as highly sensitive SERS substrates to detect organic pollutants in water","authors":"Yunsheng Shang ,&nbsp;Xue Zhang ,&nbsp;Xuemei Wang ,&nbsp;Jin Yang ,&nbsp;Xinxin Shi ,&nbsp;Lu-Lu Qu ,&nbsp;Yingqiu Gu","doi":"10.1016/j.mseb.2025.118396","DOIUrl":"10.1016/j.mseb.2025.118396","url":null,"abstract":"<div><div>Noble metal aggregates have received increasing interest in environmental monitoring and biological analysis as SERS substrates due to their high sensitivity. Depositing nanoparticles onto oxide support presents an effective approach for assembling noble metals. In this study, Au@Fe<sub>2</sub>O<sub>3</sub> composite substrates were utilized for SERS detection. Low detection limits for 4-MBA (LOD<sub>4-MBA</sub> = 4.79 × 10<sup>−9</sup> M) and MB (LOD<sub>MB</sub> = 3.36 × 10<sup>−9</sup> M) demonstrate this SERS technique has high sensitivity. The target molecule signal did not show a significant decline, indicating good temporal stability of the substrate. The synergistic effects arising from the electromagnetic enhancement from closely spaced Au NPs, chemical enhancement from Fe<sub>2</sub>O<sub>3</sub>, and enrichment by an external magnetic field endow the Au@Fe<sub>2</sub>O<sub>3</sub> composite substrate with outstanding SERS performance. Moreover, the Au@Fe<sub>2</sub>O<sub>3</sub> composite substrates have been successfully used to detect 4-ATP and 4-NTP in water, which has exhibited outstanding detection capability. (LOD<sub>4-ATP</sub> = 7.25 × 10<sup>−9</sup> M, LOD<sub>4-NTP</sub> = 1.85 × 10<sup>−9</sup> M).</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"320 ","pages":"Article 118396"},"PeriodicalIF":3.9,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143922812","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}
引用次数: 0
Interfacial manipulation enabling fast-ion-transport kinetics towards high rate and long-term cycling Li metal anode 界面操作使快速离子传输动力学向高速率和长期循环的锂金属阳极
IF 3.9 3区 材料科学
Materials Science and Engineering: B Pub Date : 2025-05-09 DOI: 10.1016/j.mseb.2025.118404
Yuchen Wang, Tianrun Huang, Shuixin Xia
{"title":"Interfacial manipulation enabling fast-ion-transport kinetics towards high rate and long-term cycling Li metal anode","authors":"Yuchen Wang,&nbsp;Tianrun Huang,&nbsp;Shuixin Xia","doi":"10.1016/j.mseb.2025.118404","DOIUrl":"10.1016/j.mseb.2025.118404","url":null,"abstract":"<div><div>Developing Li metal anode replacing the conventional graphite anode can significantly promote a big leap in cell energy density. However, the practical implementation of Li metal has long been fettered by the notorious and uncontrollable Li dendrite growth due to the instability of the native solid electrolyte interphase layer on Li metal surface. Herein, a robust g-C<sub>3</sub>N<sub>4</sub> interface layer has been rationally constructed for Li metal stabilization by the facile and large-scalable vapor–solid deposition method. The modified Li metal shows improved Coulombic efficiency, high-rate capability (10 mA cm<sup>−2</sup>) and long-term cycling stability (1800 cycles). The Li|LiFePO<sub>4</sub> cell exhibits exceptional rate capability and improved cycling stability. Moreover, the Li|LiCoO<sub>2</sub> cell also shows an exceptionally ultralong lifespan stable cycling over 650 cycles with an ultralow decay rate of ∼0.011 % per cycle. This work presents a facile and scalable strategy for constructing highly stable Li metal anode for practical implementation.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"320 ","pages":"Article 118404"},"PeriodicalIF":3.9,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143923332","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}
引用次数: 0
Surface elemental composition, chemical state, optical properties and room temperature ferromagnetic behaviour of Sr-substituted LaFeO3 prepared using -D-fructose assisted solution combustion technique 采用- d -果糖辅助溶液燃烧技术制备的sr -取代LaFeO3的表面元素组成、化学状态、光学性质和室温铁磁行为
IF 3.9 3区 材料科学
Materials Science and Engineering: B Pub Date : 2025-05-09 DOI: 10.1016/j.mseb.2025.118394
Pranav Prasad , Arun S. Prasad
{"title":"Surface elemental composition, chemical state, optical properties and room temperature ferromagnetic behaviour of Sr-substituted LaFeO3 prepared using -D-fructose assisted solution combustion technique","authors":"Pranav Prasad ,&nbsp;Arun S. Prasad","doi":"10.1016/j.mseb.2025.118394","DOIUrl":"10.1016/j.mseb.2025.118394","url":null,"abstract":"<div><div>La<sub>1-x</sub>Sr<sub>x</sub>FeO<sub>3</sub> (x = 0, 0.5 and 1) perovskites were synthesized through solution combustion method using -D-fructose as carbohydrate mediator. The crystallographic structure, size, microstrain, dislocation density and packing factor were estimated from X-ray diffraction patterns. The phase purity, refined lattice constants and lattice angles were confirmed <em>via</em> Rietveld profile refinement. The optical band gap corresponding to direct allowed transitions and the vibrational bands corresponding to functional groups and metallic sites present in the samples were obtained one-to-one, from the reflectance data in UV visible spectrum and Fourier transform infrared spectroscopy. The morphology and the composition in the samples were investigated using scanning electron microscopy with EDX. The valid chemical composition and oxidation states of cations were elucidated using X-ray photon spectroscopy. The room temperature M–H loops extracted from VSM data illustrated broader or nearly the same hysteresis and enhanced saturation magnetization as the concentration of Sr-substitution varies from x = 0 to 1 through x = 0.5. The transition from antiferromagnetic LaFeO<sub>3</sub> with weak canted ferromagnetic component to a strong ferromagnetic SrFeO<sub>3</sub> is evident from the room temperature VSM data.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"320 ","pages":"Article 118394"},"PeriodicalIF":3.9,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143928561","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}
引用次数: 0
On the magnetism and electronic behavior of TbTiO3: A comprehensive study for cryogenic applications TbTiO3的磁性和电子行为:低温应用的综合研究
IF 3.9 3区 材料科学
Materials Science and Engineering: B Pub Date : 2025-05-08 DOI: 10.1016/j.mseb.2025.118399
Sohail Ait Jmal , Mohamed Ait Tamerd , Loubaba Attou , Mohamed Balli
{"title":"On the magnetism and electronic behavior of TbTiO3: A comprehensive study for cryogenic applications","authors":"Sohail Ait Jmal ,&nbsp;Mohamed Ait Tamerd ,&nbsp;Loubaba Attou ,&nbsp;Mohamed Balli","doi":"10.1016/j.mseb.2025.118399","DOIUrl":"10.1016/j.mseb.2025.118399","url":null,"abstract":"<div><div>Meeting the requirements of low-temperature magnetocaloric cooling necessitates materials with attractive magnetic properties. This has led to a growing interest in developing strongly correlated materials such as ortho-perovskite oxides RMO<sub>3</sub> (R = rare earth, M = transition metal). In this study, Density Functional Theory (DFT) and Monte Carlo simulations (MCs) were used to systematically investigate the structural, electronic, magnetic, and magnetocaloric properties of TbTiO<sub>3</sub> compound. In particular, TbTiO<sub>3</sub> is found to be a ferromagnetic compound exhibiting a semiconducting behavior with a band gap of 0.48 eV. Additionally, a ferromagnetic (Tb-Ti) interaction significantly exceeds the other interactions in TbTiO<sub>3</sub> based on the Ising model, the magnetic contributions of Tb and Ti atoms within TbTiO<sub>3</sub>, and the magnetocrystalline anisotropy energies are elucidated. Interestingly, TbTiO<sub>3</sub> exhibits two second-order magnetic transitions at T<sub>s</sub> = 17 K and T<sub>c</sub> = 55 K. These latter are associated with a significant magnetic entropy change (−ΔS<sub>mag</sub>), featuring peak values of 10.83 J/kg K and 6.3 J/kg K, as well as adiabatic temperature changes of 6.83 K and 3.5 K, under 5 T at T<sub>s</sub>, and T<sub>c,</sub> respectively. Indeed, TbTiO<sub>3</sub> achieves an impressive refrigerant capacity of 704.48 J/kg, due to the large operating temperature range, making TbTiO<sub>3</sub> suitable as an active element in low-temperature magnetic refrigerators.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"319 ","pages":"Article 118399"},"PeriodicalIF":3.9,"publicationDate":"2025-05-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143922435","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}
引用次数: 0
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