Materials Science and Engineering: B最新文献

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Study of ZnO nanostructured UVA sensor based on flexible and rigid substrate 基于柔性和刚性衬底的ZnO纳米结构UVA传感器的研究
IF 4.6 3区 材料科学
Materials Science and Engineering: B Pub Date : 2025-09-12 DOI: 10.1016/j.mseb.2025.118778
Fatemeh Bagheri, Hamid Haratizadeh, Rasool Askari
{"title":"Study of ZnO nanostructured UVA sensor based on flexible and rigid substrate","authors":"Fatemeh Bagheri,&nbsp;Hamid Haratizadeh,&nbsp;Rasool Askari","doi":"10.1016/j.mseb.2025.118778","DOIUrl":"10.1016/j.mseb.2025.118778","url":null,"abstract":"<div><div>In this study, the performance of photodetectors fabricated<!--> <!-->onto two types of glass as the rigid substrate and polymeric as the flexible substrate<!--> <!-->was investigated. ZnO-based UV detectors were fabricated through a simple and cost-effective process.<!--> <!-->While both photodetectors exhibited appreciable photoresponses to UV light, the flexible substrate FS-based sensor demonstrated enhanced photoresponsivity, response time, EQE (external quantum efficiency) and I<sub>light</sub>/I<sub>dark</sub> compared to a rigid substrate RS-based. The I<sub>light</sub>/I<sub>dark</sub> ratio of the FS sensor (1980) was nearly three times higher than that of the RS sensor (680). Similarly, the EQE was significantly greater for the FS sensor (167.5%) compared to the RS sensor (60.7%). The FS sensor performance was evaluated under sunlight across different times. The data demonstrated a strong correlation between the sensor’s response to sunlight and its response to UV LED radiation. This finding validates its reliability for real-world applications. The integration of these sensors into wearable technology enables the effective monitoring of individuals’ UV exposure, which is particularly beneficial for health safeguarding during summer.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"323 ","pages":"Article 118778"},"PeriodicalIF":4.6,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145044868","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
Ultrahigh adsorption capacity of carbohydrate-derived carbon foam/ZIF-8 composite for malachite green removal: mechanistic Insights and practical applications 碳水化合物衍生泡沫碳/ZIF-8复合材料去除孔雀石绿的超高吸附性能:机理及实际应用
IF 4.6 3区 材料科学
Materials Science and Engineering: B Pub Date : 2025-09-11 DOI: 10.1016/j.mseb.2025.118771
Meena Choudhary , Nandana Chakinala , Praveen Kumar Surolia , Anand Gupta Chakinala
{"title":"Ultrahigh adsorption capacity of carbohydrate-derived carbon foam/ZIF-8 composite for malachite green removal: mechanistic Insights and practical applications","authors":"Meena Choudhary ,&nbsp;Nandana Chakinala ,&nbsp;Praveen Kumar Surolia ,&nbsp;Anand Gupta Chakinala","doi":"10.1016/j.mseb.2025.118771","DOIUrl":"10.1016/j.mseb.2025.118771","url":null,"abstract":"<div><div>In this study, we developed a composite of zeolitic imidazolate framework-8 (ZIF-8) with carbohydrate-derived carbon foam (CF) as an adsorbent for efficient removal of malachite green (MG) dye and real textile wastewater. The composite was synthesized through a sustainable route: CF was produced at low temperatures (180 °C) using agar powder. Batch adsorption experiments demonstrated an exceptional maximum adsorption capacity of 3132 mg g<sup>−1</sup> at 400 mg L<sup>-1</sup> MG concentration and 0.125 g L<sup>-1</sup> adsorbent dosage. Kinetic studies revealed that the process followed the pseudo-second-order model (R<sup>2</sup> &gt; 0.999), indicating chemisorption-driven uptake, while equilibrium data best fitted the Sips isotherm (R<sup>2</sup> = 0.966), highlighting heterogeneous surface interactions. In fixed-bed column studies, the CF/ZIF-8 composite achieved &gt; 50 % removal efficiency for real textile effluent under optimized conditions (1 cm bed height, 0.5 mL min<sup>−1</sup> flow rate). The breakthrough curves aligned with the Thomas model, demonstrating practical scalability. Reusability tests over three cycles retained &gt; 96 % efficiency, underscoring the composite’s stability. The composite’s ultrahigh adsorption capacity is higher than many reported materials coupled with its low-cost, energy-efficient synthesis, positioning it as a promising solution for real textile wastewater treatment.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"323 ","pages":"Article 118771"},"PeriodicalIF":4.6,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145044865","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
(A, R)-TiO2/TiBN heterophase junction-plasmonic photocatalyst via in situ phase transformation of a TiBN precursor (A, R)- TiBN前驱体原位相变制备的tio2 /TiBN异相连接等离子体光催化剂
IF 4.6 3区 材料科学
Materials Science and Engineering: B Pub Date : 2025-09-11 DOI: 10.1016/j.mseb.2025.118782
Ping Lu , Shuangyu Liu , Fulong Zhang , Junquan Zhang , Juan Hong , Xi Wang
{"title":"(A, R)-TiO2/TiBN heterophase junction-plasmonic photocatalyst via in situ phase transformation of a TiBN precursor","authors":"Ping Lu ,&nbsp;Shuangyu Liu ,&nbsp;Fulong Zhang ,&nbsp;Junquan Zhang ,&nbsp;Juan Hong ,&nbsp;Xi Wang","doi":"10.1016/j.mseb.2025.118782","DOIUrl":"10.1016/j.mseb.2025.118782","url":null,"abstract":"<div><div>Utilizing the surface plasmon effect of metal nanoparticles and constructing effective heterogeneous interfaces are effective strategies for enhancing the photocatalytic performance of semiconductor materials. In this study, a B-N co-doped (A, R)-TiO<sub>2</sub>/TiBN heterophase junction-plasma photocatalytic material was successfully prepared through the in situ oxidation phase transformation process of TiBN powder. By controlling the oxidation temperature, the mass ratios of anatase, rutile, and residual TiBN phases were effectively tuned, facilitating the formation of tight interfacial contact between the phases. Residual TiBN acted as localized surface plasmon resonance (LSPR) centers, significantly enhancing light light capture and the separation of photogenerated electron-hole pairs. The results demonstrated that the optimized (A, R)-TiO<sub>2</sub>/TiBN-600 catalyst exhibited a remarkably improved photocatalytic hydrogen production rate of 1060.42 μmol g<sup>−1</sup> h<sup>−1</sup>, which is approximately 11 times higher than that of P25. Additionally, the (A, R)-TiO<sub>2</sub>/TiBN-600 heterophase junction-plasmonic photocatalyst demonstrated high water evaporation efficiency under simulated sunlight irradiation. This study provides a new engineering strategy for the development of efficient photocatalysts.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"323 ","pages":"Article 118782"},"PeriodicalIF":4.6,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145044866","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
Efficient removal of hexavalent chromium from water using MnFe2O4 encapsulated polyaniline nanocomposite MnFe2O4包封聚苯胺纳米复合材料高效去除水中六价铬
IF 4.6 3区 材料科学
Materials Science and Engineering: B Pub Date : 2025-09-11 DOI: 10.1016/j.mseb.2025.118741
Jayeshkumar Prajapati, Anjali Badola, Bibekananda Bhoi, Vimlesh Chandra
{"title":"Efficient removal of hexavalent chromium from water using MnFe2O4 encapsulated polyaniline nanocomposite","authors":"Jayeshkumar Prajapati,&nbsp;Anjali Badola,&nbsp;Bibekananda Bhoi,&nbsp;Vimlesh Chandra","doi":"10.1016/j.mseb.2025.118741","DOIUrl":"10.1016/j.mseb.2025.118741","url":null,"abstract":"<div><div>Hexavalent chromium Cr(VI) removal from industrial-contaminated streams and natural water supplies is becoming increasingly important across the globe due to its toxic and carcinogenic nature. In this study, MnFe<sub>2</sub>O<sub>4</sub> encapsulated polyaniline nanocomposite (MnFe<sub>2</sub>O<sub>4</sub>@PANI) was synthesized through a chemical route to remove Cr(VI) from water via a batch adsorption process. The physical, chemical, and structural properties of MnFe<sub>2</sub>O<sub>4</sub>@PANI were analyzed using P-XRD, FTIR, XPS, FESEM, TEM, BET, TGA, and VSM. The results reveal the interaction between the functional groups of PANI and MnFe<sub>2</sub>O<sub>4</sub>, which aids in the hexavalent chromium adsorption. Different parameters such as MnFe<sub>2</sub>O<sub>4</sub>@PANI dosage (0.2–1.0 g L<sup>−1</sup>), contact time (20–120 min.), initial Cr(VI) concentration (40–100 mg L<sup>−1</sup>), temperature (298–328 K), pH (2–10), and salinity (0.02–0.10 M) were studied to investigate Cr (VI) adsorption process. Cr(VI) adsorption process on MnFe<sub>2</sub>O<sub>4</sub>@PANI was monolayer, spontaneous, and endothermic following pseudo-second-order kinetics and Langmuir isotherm model. The thermodynamic study showed the positive value of Δ<em>H</em> and negative ΔG value. The maximum adsorption capacity of Cr(VI) by MnFe<sub>2</sub>O<sub>4</sub>@PANI was 674.70 mg g<sup>−1</sup> at 298 K, significantly higher than that of PANI (197.36 mg g<sup>−1</sup>). Furthermore, the MnFe<sub>2</sub>O<sub>4</sub>@PANI nanocomposite remained effective for up to five consecutive cycles without significant loss in performance. Electrostatic attraction, chemical reduction, and chelation played substantial roles in the Cr(VI) adsorption process. The above findings provide scientific support for MnFe<sub>2</sub>O<sub>4</sub>@PANI nanocomposite as a cost-effective and environmentally friendly material for the adsorption of Cr(VI) from wastewater.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"323 ","pages":"Article 118741"},"PeriodicalIF":4.6,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145044867","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
Optimizing doped graphene oxide in Mg-MOF-74 to enhance its stability and CO2 adsorption and separation performance 优化Mg-MOF-74中掺杂氧化石墨烯,提高其稳定性和CO2吸附分离性能
IF 4.6 3区 材料科学
Materials Science and Engineering: B Pub Date : 2025-09-11 DOI: 10.1016/j.mseb.2025.118788
Haoyue Deng , Tiehu Li , Hao Li , Alei Dang , Yongkang Han
{"title":"Optimizing doped graphene oxide in Mg-MOF-74 to enhance its stability and CO2 adsorption and separation performance","authors":"Haoyue Deng ,&nbsp;Tiehu Li ,&nbsp;Hao Li ,&nbsp;Alei Dang ,&nbsp;Yongkang Han","doi":"10.1016/j.mseb.2025.118788","DOIUrl":"10.1016/j.mseb.2025.118788","url":null,"abstract":"<div><div>In this study, a composite material composed of Mg-MOF-74 and graphene oxide (GO) was synthesized to overcome MOFs’ limitations in CO<sub>2</sub> capture. At 273 K/101 kPa, the Mg-MOF-74 composite containing 6 wt% GO achieved 3.46 mmol/g CO<sub>2</sub> uptake and 114.4 CO<sub>2</sub>/N<sub>2</sub> selectivity, demonstrating 25.8 % and 29.3 % enhancements compared with pristine Mg-MOF-74. This enhancement is due to the optimization of CO<sub>2</sub> adsorption by the new pores formed at the interface and the strong affinity of GO functional groups for CO<sub>2</sub> molecules. Furthermore, due to the excellent properties of GO and its strong interaction with Mg-MOF-74, the composites show notable improvements in thermal, adsorption–desorption cycling, and moisture stability. Notably, the Mg-MOF-74 composite containing 6 wt% urea-modified GO exhibits optimal CO<sub>2</sub> adsorption/stability. This is not only due to the synergy between GO and Mg-MOF-74, but also because the amine groups and polar C<img>O bonds in urea can boost adsorption/separation and enhance stability through amine-Mg<sup>2+</sup> coordination. These findings highlight Mg-MOF-74@GO composites as promising candidates for industrial CO<sub>2</sub> capture.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"323 ","pages":"Article 118788"},"PeriodicalIF":4.6,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145044864","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
Precursor synthesis and photocatalytic activity of Mn-doped Sr2TiO4 for the oxidation of As(III) and HQ in aqueous solutions mn掺杂Sr2TiO4前驱体的合成及其光催化氧化水溶液中As(III)和HQ的活性
IF 4.6 3区 材料科学
Materials Science and Engineering: B Pub Date : 2025-09-10 DOI: 10.1016/j.mseb.2025.118762
T.I. Chupakhina , O.I. Gyrdasova , A.M. Uporova , Yu.A. Deeva , R.F. Likerov , I.V. Yatsyk , M.A. Cherosov , R.G. Batulin , R.M. Eremina , L.Y. Buldakova , I.V. Baklanova , M.Y. Yanchenko , N.V. Podval’naya
{"title":"Precursor synthesis and photocatalytic activity of Mn-doped Sr2TiO4 for the oxidation of As(III) and HQ in aqueous solutions","authors":"T.I. Chupakhina ,&nbsp;O.I. Gyrdasova ,&nbsp;A.M. Uporova ,&nbsp;Yu.A. Deeva ,&nbsp;R.F. Likerov ,&nbsp;I.V. Yatsyk ,&nbsp;M.A. Cherosov ,&nbsp;R.G. Batulin ,&nbsp;R.M. Eremina ,&nbsp;L.Y. Buldakova ,&nbsp;I.V. Baklanova ,&nbsp;M.Y. Yanchenko ,&nbsp;N.V. Podval’naya","doi":"10.1016/j.mseb.2025.118762","DOIUrl":"10.1016/j.mseb.2025.118762","url":null,"abstract":"<div><div>Sr<sub>2</sub>Ti<sub>1-x</sub>Mn<sub>x</sub>O<sub>4</sub> (0 ≤ x ≤ 0.1) solid solutions were synthesized using the precursor technology employing formates of the corresponding metals. Mn doping effectively narrows the band gap to E<sub>g</sub> = 2.5 eV for Sr<sub>2</sub>Ti<sub>0.9</sub>Mn<sub>0.1</sub>O<sub>4</sub>. Using voltammetry and EPR spectroscopy, it was established that manganese is present in two oxidation states: the major state is Mn<sup>4+</sup> and the minor state is Mn<sup>2+</sup>. The Mn<sup>2+</sup><sup>/</sup><sup>4+</sup> cation actively participates in excitonic charge separation and promotes the formation of oxidizing radicals (•O<sub>2</sub>– and •OH) on the surface of Sr<sub>2</sub>Ti<sub>1-x</sub>Mn<sub>x</sub>O<sub>4</sub>, which was confirmed by the Radical Trap method. All solid solutions exhibited a high photooxidative activity in aqueous solutions of hydroquinone (benzene-1,4-diol) and sodium metaarsenate (NaAsO<sub>3</sub>) under UV and visible light. The photoactivity increases with increasing manganese concentration (x). The kinetic characteristics of Sr<sub>2</sub>Ti<sub>0.9</sub>Mn<sub>0.1</sub>O<sub>4</sub> under UV irradiation exceed those of the commercial catalyst Degussa P25 by more than 4 times.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"323 ","pages":"Article 118762"},"PeriodicalIF":4.6,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145026811","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
Simulation of ion migration across the structure of perovskite solar cells with Ag or reduced graphene oxide electrodes 用银或还原氧化石墨烯电极模拟钙钛矿太阳能电池结构中的离子迁移
IF 4.6 3区 材料科学
Materials Science and Engineering: B Pub Date : 2025-09-10 DOI: 10.1016/j.mseb.2025.118786
Ali Hajjiah, Aliaa Hajiah
{"title":"Simulation of ion migration across the structure of perovskite solar cells with Ag or reduced graphene oxide electrodes","authors":"Ali Hajjiah,&nbsp;Aliaa Hajiah","doi":"10.1016/j.mseb.2025.118786","DOIUrl":"10.1016/j.mseb.2025.118786","url":null,"abstract":"<div><div>Ion migration in CH<sub>3</sub>NH<sub>3</sub>PbI<sub>3</sub> perovskite solar cells was modeled using a semi-classical approach based on drift–diffusion, Poisson and continuity equations. This method provided detailed insights into the physics of ionic transport and the slow or fast ions migrating across the perovskite layer under both transient and steady-state conditions. Complementary COMSOL Multiphysics simulations mapped ion migration and accumulation across the perovskite layer and interfaces. The results revealed that ionic build-up near interfaces and grain boundaries impedes carrier transport and accelerates cell degradation. Our model captured coupled dynamics of electrons, holes, mobile ions, and trap states influenced by diffusion and drift mechanisms. Simulations showed ion density shifts over time from the Spiro side toward the TiO<sub>2</sub> layer. Trap distributions were analyzed under dark, light, and open-circuit conditions, showing significant variation. Comparisons of electron and hole densities highlighted reduced ion migration with RGO back contacts. Trap and ion concentration profiles demonstrated improved stability using RGO as contact material compared to Ag metallic conventional contact. Finally, Iodine and MethylAmmonium vacancies were identified as the fastest migrating ionic defects in the perovskite layer.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"323 ","pages":"Article 118786"},"PeriodicalIF":4.6,"publicationDate":"2025-09-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145026812","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
Role of dysprosium in modulating low-temperature thermoelectric performance of LaCoO3 system 镝在调节LaCoO3体系低温热电性能中的作用
IF 4.6 3区 材料科学
Materials Science and Engineering: B Pub Date : 2025-09-09 DOI: 10.1016/j.mseb.2025.118766
Deepika Shanubhogue U , Ashok Rao , Monika Saxena , Gunadhor Singh Okram , Saikat Chattopadhyay , P. Poornesh , Om Prakash
{"title":"Role of dysprosium in modulating low-temperature thermoelectric performance of LaCoO3 system","authors":"Deepika Shanubhogue U ,&nbsp;Ashok Rao ,&nbsp;Monika Saxena ,&nbsp;Gunadhor Singh Okram ,&nbsp;Saikat Chattopadhyay ,&nbsp;P. Poornesh ,&nbsp;Om Prakash","doi":"10.1016/j.mseb.2025.118766","DOIUrl":"10.1016/j.mseb.2025.118766","url":null,"abstract":"<div><div>In this communication, the effect of dysprosium (Dy) substitution on the structural and thermoelectric properties of LaCoO<sub>3</sub> in the low-temperature regime (90–325 K) have been investigated. Dy<sup>3+</sup>, with its smaller ionic radius and 4<em>f</em> electrons, induces lattice contraction, strain, phonon scattering, and modifies carrier concentration and Co<sup>3+</sup> spin states, affecting both phonon and electronic transport. Polycrystalline samples La<sub>1−</sub><em><sub>x</sub></em>Dy<em><sub>x</sub></em>CoO<sub>3</sub> (<em>x</em> = 0, 0.1, 0.2, 0.3, and 0.4) were synthesized using solid-state reaction route. XRD showed pristine LaCoO<sub>3</sub> has a rhombohedral <span><math><mrow><mi>R</mi><mover><mrow><mn>3</mn></mrow><mrow><mo>¯</mo></mrow></mover><mi>c</mi></mrow></math></span> structure, while Dy-doped samples (<em>x</em> ≥ 0.2) exhibited Dy<sub>2</sub>O<sub>3</sub> secondary phase (<span><math><mrow><mi>Ia</mi><mover><mrow><mn>3</mn></mrow><mrow><mo>¯</mo></mrow></mover></mrow></math></span>). SEM revealed distinct grains and well-defined boundaries affecting transport properties. Electrical resistivity decreased with temperature, showing semiconducting behavior, and was described using variable range and small polaron hopping models. Dy doping increased resistivity and thermopower, reducing the power factor, with higher activation energy and carrier concentration contributing to rise in the electrical resistivity. The pristine sample had a maximum power factor of 25 μW/mK<sup>2</sup> at 325 K. Overall, this systematic study establishes how Dy doping modifies the spin-charge-lattice interactions in LaCoO<sub>3</sub>, highlighting its limited potential for improving thermoelectric performance in the low-temperature regime.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"323 ","pages":"Article 118766"},"PeriodicalIF":4.6,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145019499","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
Explanation of polyimide as a green electrode material for Mg-, Na- and Li-ion batteries: DFT and AIMD approach 解释聚酰亚胺作为镁、钠和锂离子电池的绿色电极材料:DFT和AIMD方法
IF 4.6 3区 材料科学
Materials Science and Engineering: B Pub Date : 2025-09-09 DOI: 10.1016/j.mseb.2025.118769
Mahdi Fardi , Mokhtar Nasrollahpour , Nima Dalir , Mohsen Vafaee
{"title":"Explanation of polyimide as a green electrode material for Mg-, Na- and Li-ion batteries: DFT and AIMD approach","authors":"Mahdi Fardi ,&nbsp;Mokhtar Nasrollahpour ,&nbsp;Nima Dalir ,&nbsp;Mohsen Vafaee","doi":"10.1016/j.mseb.2025.118769","DOIUrl":"10.1016/j.mseb.2025.118769","url":null,"abstract":"<div><div>In this work, Density Functional Theory (DFT) calculations were employed to investigate the polyimide application in Mg, Li, and Na-ion batteries (MIBs, LIBs, and SIBs). Band structure calculations demonstrate that Mg adsorption reduced the substrate’s band gap, while Li and Na adsorption transformed it from semiconducting to metallic. Theoretical capacities for MIBs/LIBs/SIBs were calculated at 183.56/734.27/458.92 mAh/g. The fully adsorbed complexes exhibited thermodynamic stability and thermal stability at 600 K. The average open-circuit voltages (OCV) for Mg/Li/Na were 0.15/0.81/0.78 V, respectively, falling within the appropriate voltage range for these batteries. Diffusion energy barrier analysis revealed no barrier for ions migrating around the carbonyl group. Additionally, Li and Na diffused along hexagonal rings with barriers of 0.39 eV and 0.14 eV, respectively. Zero-point energy (ZPE), Wigner, and Wigner-tunneling corrections indicated a tunneling effect for Li. These findings suggest polyimide as a viable anode material for high-capacity MIBs, LIBs, and SIBs.</div></div>","PeriodicalId":18233,"journal":{"name":"Materials Science and Engineering: B","volume":"323 ","pages":"Article 118769"},"PeriodicalIF":4.6,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145019498","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 characterization of self–supporting Co5P3Y@Co2P heterojunction as efficient hydrogen evolution catalyst 自支撑Co5P3Y@Co2P异质结高效析氢催化剂的制备与表征
IF 4.6 3区 材料科学
Materials Science and Engineering: B Pub Date : 2025-09-09 DOI: 10.1016/j.mseb.2025.118780
Chenghe Yan , Yan Ju , Hongmei Xun , Jie Zhang , Tongtong Liu , Gui Wang , Chengcheng Xu , Jia Li , Degang Zhao , Min Zuo
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