Journal of Physics and Chemistry of Solids最新文献_第4页

Dual-activated shoot shells as three-dimensional mesh materials for all-solid-state supercapacitors

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-23 DOI: 10.1016/j.jpcs.2025.112590

Wenjing Huang , Hong Zheng , Jing Xiang , Hao Xue , Peng Yuan , Taotao Yang , Ke Cheng , Lingxin Yang , Jiayi Wei

The investigation of green carbon precursors and cost-effective activators has become an important area for manufacturing electrode materials. Bamboo shoot shells are carbonized at high temperatures and then dual activated with KOH and K₂CO₃ to create bamboo shoot shell-based porous carbon materials (BSC-X). The obtained porous carbon materials are subjected to electrochemical tests, nitrogen adsorption and desorption (BET), scanning electron microscopy (SEM) and infrared and X-ray diffraction (XRD) analyses. The experimental results show that the BSC-1 porous carbon has a rich pore structure, high specific surface area (2583.75 m² g⁻¹), O content of up to 33.00 % and total pore volume of up to 1.47 cm³ g⁻¹. In the three-electrode test system, the BSC-1 shows the specific capacitance of 459.50 F g⁻¹ at 0.5 A g⁻¹, a capacitance retention of 73.48 % at a current density of 10 A g⁻¹, and a capacitance retention of 99.97 % and a Coulombic efficiency of 94.85 % after 10,000 cycles at a current density of 10 A g⁻¹. The symmetric supercapacitor assembled with BSC-1//BSC-1 exhibits a voltage range of 0–2.0 V in 1 M Na₂SO₄ electrolyte, the specific capacitance of 313.00 F g⁻¹ (at 0.5 A g⁻¹), and a high energy density of up to 43.47 Wh kg⁻¹. The capacitance retention of 94.34 % and the Coulombic efficiency is 94.72 % after 10,000 cycles at 10 A g⁻¹ current density. The supercapacitors with PVA/KOH gel as electrolyte have a specific capacitance of 252.57 F g⁻¹ and a high energy density of up to 17.19 Wh kg⁻¹ at a voltage of 0–1.4 V and a current density of 0.5 A g⁻¹. The capacitance retention of 85.45 % and Coulombic efficiency of 92.37 % after 10,000 cycles at 10 A g⁻¹ current density. This study provides an affordable and renewable strategy for the synthesis of porous carbon materials for supercapacitors.

{"title":"Dual-activated shoot shells as three-dimensional mesh materials for all-solid-state supercapacitors","authors":"Wenjing Huang , Hong Zheng , Jing Xiang , Hao Xue , Peng Yuan , Taotao Yang , Ke Cheng , Lingxin Yang , Jiayi Wei","doi":"10.1016/j.jpcs.2025.112590","DOIUrl":"10.1016/j.jpcs.2025.112590","url":null,"abstract":"<div><div>The investigation of green carbon precursors and cost-effective activators has become an important area for manufacturing electrode materials. Bamboo shoot shells are carbonized at high temperatures and then dual activated with KOH and K<sub>2</sub>CO<sub>3</sub> to create bamboo shoot shell-based porous carbon materials (BSC-X). The obtained porous carbon materials are subjected to electrochemical tests, nitrogen adsorption and desorption (BET), scanning electron microscopy (SEM) and infrared and X-ray diffraction (XRD) analyses. The experimental results show that the BSC-1 porous carbon has a rich pore structure, high specific surface area (2583.75 m<sup>2</sup> g<sup>−1</sup>), O content of up to 33.00 % and total pore volume of up to 1.47 cm<sup>3</sup> g<sup>−1</sup>. In the three-electrode test system, the BSC-1 shows the specific capacitance of 459.50 F g<sup>−1</sup> at 0.5 A g<sup>−1</sup>, a capacitance retention of 73.48 % at a current density of 10 A g<sup>−1</sup>, and a capacitance retention of 99.97 % and a Coulombic efficiency of 94.85 % after 10,000 cycles at a current density of 10 A g<sup>−1</sup>. The symmetric supercapacitor assembled with BSC-1//BSC-1 exhibits a voltage range of 0–2.0 V in 1 M Na<sub>2</sub>SO<sub>4</sub> electrolyte, the specific capacitance of 313.00 F g<sup>−1</sup> (at 0.5 A g<sup>−1</sup>), and a high energy density of up to 43.47 Wh kg<sup>−1</sup>. The capacitance retention of 94.34 % and the Coulombic efficiency is 94.72 % after 10,000 cycles at 10 A g<sup>−1</sup> current density. The supercapacitors with PVA/KOH gel as electrolyte have a specific capacitance of 252.57 F g<sup>−1</sup> and a high energy density of up to 17.19 Wh kg<sup>−1</sup> at a voltage of 0–1.4 V and a current density of 0.5 A g<sup>−1</sup>. The capacitance retention of 85.45 % and Coulombic efficiency of 92.37 % after 10,000 cycles at 10 A g<sup>−1</sup> current density. This study provides an affordable and renewable strategy for the synthesis of porous carbon materials for supercapacitors.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112590"},"PeriodicalIF":4.3,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143101678","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

Enhanced magnetic hyperthermia performance in thermal plasma synthesized MnFe2O4 nanoparticles

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-22 DOI: 10.1016/j.jpcs.2025.112586

Kashmiri Deka , Gauri A. Deshpande , Shalaka A. Kamble , Vijaykumar B. Varma , R.V. Ramanujan , Priyanka Khot , Kisan M. Kodam , Som Datta Kaushik , P.D. Babu , Vikas L. Mathe

Spherical manganese ferrite (MnFe₂O₄) nanoparticles (MFNPs) were synthesized by thermal plasma route for the first time. To check the efficiency of the developed MFNPs as magnetic hyperthermia agents, induction heating study was performed under an AC magnetic field (4 kA/m amplitude and 375 kHz frequency). The results demonstrated temperature increase to 50 °C within 2 s for bare MFNPs and 5 s for water dispersion of MFNPs. The specific absorption rate (SAR) of the MFNPs was found to be 403.78 Wg⁻¹ and 546.1 Wg⁻¹ using linear data fitting and Box-Lucas fitting methods respectively. These results were superior to those in the preceding reports using MFNPs as magnetic hyperthermia agents. Cytotoxicity assay on B16–F1 epithelial cells and A549 adenocarcinomic human alveolar basal epithelial cells proved high cell-viability of the synthesized MFNPs. Hence, our research demonstrated a thermal plasma-based synthesis of reproducible, and biocompatible MFNPs with superior performance which will improve accuracy and reduce side effects during targeted cancer treatment.

{"title":"Enhanced magnetic hyperthermia performance in thermal plasma synthesized MnFe2O4 nanoparticles","authors":"Kashmiri Deka , Gauri A. Deshpande , Shalaka A. Kamble , Vijaykumar B. Varma , R.V. Ramanujan , Priyanka Khot , Kisan M. Kodam , Som Datta Kaushik , P.D. Babu , Vikas L. Mathe","doi":"10.1016/j.jpcs.2025.112586","DOIUrl":"10.1016/j.jpcs.2025.112586","url":null,"abstract":"<div><div>Spherical manganese ferrite (MnFe<sub>2</sub>O<sub>4</sub>) nanoparticles (MFNPs) were synthesized by thermal plasma route for the first time. To check the efficiency of the developed MFNPs as magnetic hyperthermia agents, induction heating study was performed under an AC magnetic field (4 kA/m amplitude and 375 kHz frequency). The results demonstrated temperature increase to 50 °C within 2 s for bare MFNPs and 5 s for water dispersion of MFNPs. The specific absorption rate (SAR) of the MFNPs was found to be 403.78 Wg<sup>−1</sup> and 546.1 Wg<sup>−1</sup> using linear data fitting and Box-Lucas fitting methods respectively. These results were superior to those in the preceding reports using MFNPs as magnetic hyperthermia agents. Cytotoxicity assay on B16–F1 epithelial cells and A549 adenocarcinomic human alveolar basal epithelial cells proved high cell-viability of the synthesized MFNPs. Hence, our research demonstrated a thermal plasma-based synthesis of reproducible, and biocompatible MFNPs with superior performance which will improve accuracy and reduce side effects during targeted cancer treatment.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112586"},"PeriodicalIF":4.3,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143102058","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

Solvothermally synthesized nanocrystalline CoSb3: Insights into lattice dynamics, thermal stability, and thermal conductivity

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-22 DOI: 10.1016/j.jpcs.2025.112587

Abhipsa Mohanty , Pratap Kumar Deheri , Jayakrishna Khatei , Sagar Mallick , Dibyaranjan Rout , Gopal K. Pradhan

Binary skutterudite CoSb₃ is considered as one of the most promising thermoelectric (TE) materials for power generation. However, relatively high thermal conductivity limits its application. The nanocrystalline phase addresses this issue by introducing numerous grain boundaries that scatter phonons and hinder their movement. This phonon scattering diminishes the material's heat conduction capability, effectively lowering its thermal conductivity while possibly preserving or improving its electrical properties. Hence, in search for lower thermal conductivity, we have successfully synthesized nanocrystalline CoSb₃ with an average grain size of ∼60 nm using solvothermal method. The nanocrystalline nature of the CoSb₃ powder is confirmed through various characterization techniques, including X-ray diffraction, high resolution transmission electron microscopy, and Raman spectroscopy. Our study focuses on understanding the temperature-dependent phase stability and lattice dynamics of nanocrystalline CoSb₃ skutterudites using Raman scattering. Raman spectroscopy reveals that the skutterudite phase in the nanocrystalline form remains stable up to 653 K, after which secondary phases start to develop due to oxidation in the air. Additionally, we discuss the temperature dependent Raman frequency shift for individual optical phonon modes that emphasizes the necessity of using mode-dependent parameters for the modelling of lattice thermal conductivity.

{"title":"Solvothermally synthesized nanocrystalline CoSb3: Insights into lattice dynamics, thermal stability, and thermal conductivity","authors":"Abhipsa Mohanty , Pratap Kumar Deheri , Jayakrishna Khatei , Sagar Mallick , Dibyaranjan Rout , Gopal K. Pradhan","doi":"10.1016/j.jpcs.2025.112587","DOIUrl":"10.1016/j.jpcs.2025.112587","url":null,"abstract":"<div><div>Binary skutterudite CoSb<sub>3</sub> is considered as one of the most promising thermoelectric (TE) materials for power generation. However, relatively high thermal conductivity limits its application. The nanocrystalline phase addresses this issue by introducing numerous grain boundaries that scatter phonons and hinder their movement. This phonon scattering diminishes the material's heat conduction capability, effectively lowering its thermal conductivity while possibly preserving or improving its electrical properties. Hence, in search for lower thermal conductivity, we have successfully synthesized nanocrystalline CoSb<sub>3</sub> with an average grain size of ∼60 nm using solvothermal method. The nanocrystalline nature of the CoSb<sub>3</sub> powder is confirmed through various characterization techniques, including X-ray diffraction, high resolution transmission electron microscopy, and Raman spectroscopy. Our study focuses on understanding the temperature-dependent phase stability and lattice dynamics of nanocrystalline CoSb<sub>3</sub> skutterudites using Raman scattering. Raman spectroscopy reveals that the skutterudite phase in the nanocrystalline form remains stable up to 653 K, after which secondary phases start to develop due to oxidation in the air. Additionally, we discuss the temperature dependent Raman frequency shift for individual optical phonon modes that emphasizes the necessity of using mode-dependent parameters for the modelling of lattice thermal conductivity.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112587"},"PeriodicalIF":4.3,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143101679","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

Computational-to-experimental design of transition metal dichalcogenides as functional materials for solar cells and supercapacitors

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-21 DOI: 10.1016/j.jpcs.2025.112585

Muhammad Zahir Iqbal , Sajid Khan , Abdulrhman M. Alsharari , Muhammad Shakil , Amir Muhammad Afzal , Abhinav Kumar , Nacer Badi , Vijayalaxmi Mishra , A. Dahshan

The rising demand for sustainable energy has accelerated the search for multifunctional materials that support both energy conversion and storage with high efficiency. This study investigates the potential of MoS₂, a transition metal dichalcogenide, as a cost-effective and scalable alternative to noble metals, such as platinum or gold, for high-performance energy conversion and storage applications. We analyzed MoS₂ structural, electrochemical, and photovoltaic properties through density functional theory (DFT) calculations, bandgap analysis, revealing a direct bandgap of ∼1.8 eV. UV–Vis spectroscopy properties of the material under study. When incorporated into solar cell device a PCE of 2.3 % is achieved. Similarly, for energy storage applications, cyclic voltammetry (CV) and galvanostatic charge-discharge (GCD) are employed by recording specific capacity of 703 C/g. Moreover, linear and quadratic fittings were embraced to distinguish capacitive and diffusive charge storage contributions, offering new insights into underlying mechanisms. These findings emphasize the versatility of MoS₂ for next-generation renewable energy devices and highlight pathways for optimizing its performance through doping and composite material strategies.

{"title":"Computational-to-experimental design of transition metal dichalcogenides as functional materials for solar cells and supercapacitors","authors":"Muhammad Zahir Iqbal , Sajid Khan , Abdulrhman M. Alsharari , Muhammad Shakil , Amir Muhammad Afzal , Abhinav Kumar , Nacer Badi , Vijayalaxmi Mishra , A. Dahshan","doi":"10.1016/j.jpcs.2025.112585","DOIUrl":"10.1016/j.jpcs.2025.112585","url":null,"abstract":"<div><div>The rising demand for sustainable energy has accelerated the search for multifunctional materials that support both energy conversion and storage with high efficiency. This study investigates the potential of MoS<sub>2</sub>, a transition metal dichalcogenide, as a cost-effective and scalable alternative to noble metals, such as platinum or gold, for high-performance energy conversion and storage applications. We analyzed MoS<sub>2</sub> structural, electrochemical, and photovoltaic properties through density functional theory (DFT) calculations, bandgap analysis, revealing a direct bandgap of ∼1.8 eV. UV–Vis spectroscopy properties of the material under study. When incorporated into solar cell device a PCE of 2.3 % is achieved. Similarly, for energy storage applications, cyclic voltammetry (CV) and galvanostatic charge-discharge (GCD) are employed by recording specific capacity of 703 C/g. Moreover, linear and quadratic fittings were embraced to distinguish capacitive and diffusive charge storage contributions, offering new insights into underlying mechanisms. These findings emphasize the versatility of MoS<sub>2</sub> for next-generation renewable energy devices and highlight pathways for optimizing its performance through doping and composite material strategies.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112585"},"PeriodicalIF":4.3,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143102062","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

Lanthanum-based metal-organic framework nanorods for removal of dye pollutants with machine language predictions

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-21 DOI: 10.1016/j.jpcs.2025.112580

Madappa C. Maridevaru , Aiswarya Konchery , Sanjhana Anandan , Vetriselvi Thirunavukarasu , Abdullah Al Souwaileh , Jerry J. Wu , Sambandam Anandan

According to the excellent redox and optical properties that may be tuned, lanthanum (La) is a material that is frequently employed in catalytic applications. In this instance, an exciting metal-organic framework made of lanthanum metal was produced using an effortless ultrasonic method using organic ligands like Benzene-1,3,5-tricarboxylic acid (BTC). UV–vis DRS, XPS, powder XRD, and FE-SEM are utilized to evaluate the La(1,3,5-BTC)(H₂O)₆ (La-BTC) metal-organic frameworks substance to show their optical absorption functions, chemical constitution, crystalline characteristics, and microscopic characteristics. Considering a band gap energy of 2.91 eV, La-BTC MOF has a shape resembling a nanorod and is capable of optical absorption in the range of the visible spectrum. During visible photon exposure with a light intensity of 80,600 lx, the photocatalytic decomposition of Methylene blue (MB) dye was conducted to test the photocatalytic effectiveness of La-BTC nanostructures. The La-BTC MOF resulted in the optimal degradation of the MB dye with an effective efficiency of 96.6 % within 180 min and corresponds to a pseudo-first-order mechanism exhibiting rate constants in the subsequent order: Photocatalysis (0.0196 min⁻¹) > Adsorption (0.0027 min⁻¹) > Photolysis (0.0003 min⁻¹). Our findings show that the La-BTC MOF nanostructures' active sites are the primary factor influencing their capacity to remove dye preferentially. Besides emphasizing here, machine language's value in advancing experimental insights and validating photocatalytic performance.

{"title":"Lanthanum-based metal-organic framework nanorods for removal of dye pollutants with machine language predictions","authors":"Madappa C. Maridevaru , Aiswarya Konchery , Sanjhana Anandan , Vetriselvi Thirunavukarasu , Abdullah Al Souwaileh , Jerry J. Wu , Sambandam Anandan","doi":"10.1016/j.jpcs.2025.112580","DOIUrl":"10.1016/j.jpcs.2025.112580","url":null,"abstract":"<div><div>According to the excellent redox and optical properties that may be tuned, lanthanum (La) is a material that is frequently employed in catalytic applications. In this instance, an exciting metal-organic framework made of lanthanum metal was produced using an effortless ultrasonic method using organic ligands like Benzene-1,3,5-tricarboxylic acid (BTC). UV–vis DRS, XPS, powder XRD, and FE-SEM are utilized to evaluate the La(1,3,5-BTC)(H<sub>2</sub>O)<sub>6</sub> (La-BTC) metal-organic frameworks substance to show their optical absorption functions, chemical constitution, crystalline characteristics, and microscopic characteristics. Considering a band gap energy of 2.91 eV, La-BTC MOF has a shape resembling a nanorod and is capable of optical absorption in the range of the visible spectrum. During visible photon exposure with a light intensity of 80,600 lx, the photocatalytic decomposition of Methylene blue (MB) dye was conducted to test the photocatalytic effectiveness of La-BTC nanostructures. The La-BTC MOF resulted in the optimal degradation of the MB dye with an effective efficiency of 96.6 % within 180 min and corresponds to a pseudo-first-order mechanism exhibiting rate constants in the subsequent order: Photocatalysis (0.0196 min<sup>−1</sup>) > Adsorption (0.0027 min<sup>−1</sup>) > Photolysis (0.0003 min<sup>−1</sup>). Our findings show that the La-BTC MOF nanostructures' active sites are the primary factor influencing their capacity to remove dye preferentially. Besides emphasizing here, machine language's value in advancing experimental insights and validating photocatalytic performance.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"199 ","pages":"Article 112580"},"PeriodicalIF":4.3,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143099089","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

Two steps hydrothermal synthesis of MoS2 - ZnO hybrid for the enhancement in electrocatalytic hydrogen evolution reaction

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-21 DOI: 10.1016/j.jpcs.2025.112588

A. Dhariwal , D. Banerjee , N. Sen , K. Mitra , S. Bhowmick , K.K. Chattopadhyay

The present work reports the successful synthesis of MoS₂–ZnO hybrid using a two-step hydrothermal method. The properties of the synthesized samples were characterized by X-ray diffraction (XRD), field emission scanning electron microscopes (FESEM), X-ray photoelectron spectroscopy (XPS), Fourier transformed infrared (FTIR) and energy-dispersive x-ray (EDX) analysis.

FESEM results confirmed the successful synthesis of the MoS₂–ZnO hybrids. XRD analysis indicated high crystallinity and purity of the MoS₂–ZnO composites. The oxidation states of the different elements in the hybrid sample were confirmed from the XPS study.

The synthesized hybrid sample showed promise for its use as an electro-catalyst during the evolution of hydrogen by hydrogen evolution reaction (HER), which is much better compared to both the pure MoS₂ and ZnO. The betterment has been confirmed from the linear sweep voltammetry that showed the hybrid exhibited a high exchange current density, whereas the values of overpotential for pure MoS₂, ZnO, and hybrid, respectively, came as 428, 427, and 420 mV. Additionally, the small Tafel slope of 283 mV/dec for the hybrid sample indicates its efficiency as an electrocatalyst for practical HER applications. The least value of onset potential (−0.111 V) for the hybrid sample also supports the above claim.

{"title":"Two steps hydrothermal synthesis of MoS2 - ZnO hybrid for the enhancement in electrocatalytic hydrogen evolution reaction","authors":"A. Dhariwal , D. Banerjee , N. Sen , K. Mitra , S. Bhowmick , K.K. Chattopadhyay","doi":"10.1016/j.jpcs.2025.112588","DOIUrl":"10.1016/j.jpcs.2025.112588","url":null,"abstract":"<div><div>The present work reports the successful synthesis of MoS<sub>2</sub>–ZnO hybrid using a two-step hydrothermal method. The properties of the synthesized samples were characterized by X-ray diffraction (XRD), field emission scanning electron microscopes (FESEM), X-ray photoelectron spectroscopy (XPS), Fourier transformed infrared (FTIR) and energy-dispersive x-ray (EDX) analysis.</div><div>FESEM results confirmed the successful synthesis of the MoS<sub>2</sub>–ZnO hybrids. XRD analysis indicated high crystallinity and purity of the MoS<sub>2</sub>–ZnO composites. The oxidation states of the different elements in the hybrid sample were confirmed from the XPS study.</div><div>The synthesized hybrid sample showed promise for its use as an electro-catalyst during the evolution of hydrogen by hydrogen evolution reaction (HER), which is much better compared to both the pure MoS<sub>2</sub> and ZnO. The betterment has been confirmed from the linear sweep voltammetry that showed the hybrid exhibited a high exchange current density, whereas the values of overpotential for pure MoS<sub>2</sub>, ZnO, and hybrid, respectively, came as 428, 427, and 420 mV. Additionally, the small Tafel slope of 283 mV/dec for the hybrid sample indicates its efficiency as an electrocatalyst for practical HER applications. The least value of onset potential (−0.111 V) for the hybrid sample also supports the above claim.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112588"},"PeriodicalIF":4.3,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143101683","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 preferential orientation on the oxidation resistance of Cr coatings: A first-principles study

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-21 DOI: 10.1016/j.jpcs.2025.112581

Kangkai Yan , Weijiu Huang , Yi Wang , Yanzheng Guo , Junjun Wang

Chromium (Cr) coatings are regarded one of the most effective strategies for mitigating oxidation in zirconium-based nuclear fuel cladding, particularly under high-temperature accident conditions. Experimental studies frequently report pronounced preferential orientations in Cr coatings on zirconium substrates, yet their specific influence on oxidation performance remains poorly characterized. Here, Cr coatings with (100), (110), and (211) orientations are systematically investigated to elucidate their role in oxidation resistance, with a particular focus on their oxygen adsorption and diffusion mechanisms, using density functional theory (DFT) calculations. The results reveal that oxygen atoms adsorb almost uniformly on Cr surfaces, favoring hollow sites across all three preferential orientations. The (110) surface exhibits the lowest adsorption energy for interstitial oxygen and the highest energy barrier for oxygen diffusion, indicating that oxygen penetration is most challenging on this surface, thereby enhancing the oxidation resistance of Cr coatings. In contrast, on the (100) and (211) surfaces, oxygen atoms readily interact with subsurface Cr atoms, facilitating inward diffusion and reducing oxidation resistance. This study elucidates the impact of preferential orientations on the oxidation resistance of Cr coatings and provides a theoretical foundation for developing coatings with enhanced resistance to oxidation.

{"title":"Role of preferential orientation on the oxidation resistance of Cr coatings: A first-principles study","authors":"Kangkai Yan , Weijiu Huang , Yi Wang , Yanzheng Guo , Junjun Wang","doi":"10.1016/j.jpcs.2025.112581","DOIUrl":"10.1016/j.jpcs.2025.112581","url":null,"abstract":"<div><div>Chromium (Cr) coatings are regarded one of the most effective strategies for mitigating oxidation in zirconium-based nuclear fuel cladding, particularly under high-temperature accident conditions. Experimental studies frequently report pronounced preferential orientations in Cr coatings on zirconium substrates, yet their specific influence on oxidation performance remains poorly characterized. Here, Cr coatings with (100), (110), and (211) orientations are systematically investigated to elucidate their role in oxidation resistance, with a particular focus on their oxygen adsorption and diffusion mechanisms, using density functional theory (DFT) calculations. The results reveal that oxygen atoms adsorb almost uniformly on Cr surfaces, favoring hollow sites across all three preferential orientations. The (110) surface exhibits the lowest adsorption energy for interstitial oxygen and the highest energy barrier for oxygen diffusion, indicating that oxygen penetration is most challenging on this surface, thereby enhancing the oxidation resistance of Cr coatings. In contrast, on the (100) and (211) surfaces, oxygen atoms readily interact with subsurface Cr atoms, facilitating inward diffusion and reducing oxidation resistance. This study elucidates the impact of preferential orientations on the oxidation resistance of Cr coatings and provides a theoretical foundation for developing coatings with enhanced resistance to oxidation.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"199 ","pages":"Article 112581"},"PeriodicalIF":4.3,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143099091","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

Effect of bromine depletion and oxidization on magnetic, mechanical, and optical properties of CrSBr semiconductor

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-21 DOI: 10.1016/j.jpcs.2025.112589

D.L. Gusenkov , A.I. Tiurin , M.V. Bakhmetiev , E.I. Kunitsyna , E.O. Chiglintsev , M.K. Tatmyshevskiy , A.I. Chernov , R.B. Morgunov

Variations in the physical properties of 2D semiconductors due to differing growth conditions present challenges for the reliable design of nanodevices. In this study, we analyzed the chemical composition and physical properties of several commercially grown CrSBr samples and observed that detailed characterization can reveal differences in magnetic and optical properties, which can be explained by crystal heterogeneity. A reduction in bromine content was clearly detected in bulk material through magnetic studies, although it was not always identified by Raman scattering. The samples exhibited variations in chemical composition due to bromine depletion in one of them. This depletion led to a shift in the critical temperature for a paramagnetic-to-metamagnetic transition from 132 K to 120 K in the non-stoichiometric sample. The critical temperature of 120 K, along with XRD spectra, aligns well with those typical of the Cr₂S₃ phase. Bromine depletion promotes the nucleation of the Cr₂S₃ phase, which coexists with the primary CrSBr phase. Mechanical exfoliation of bromine-depleted CrSBr crystals produced single flakes with characteristic CrSBr spectra, along with a small number of additional flakes exhibiting different compositions. We further investigated the mechanical properties of CrSBr bulk material. In the surface layer (up to 0.5 μm deep), we observed deviations in nanohardness relative to the bulk material. Nanoindentation measurements revealed a hardness of 3 GPa and a Young's modulus of 45 GPa at deeper indentation into the bulk.

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引用次数: 0

Introducing a sustainable strontium-based double perovskite solar cell exceeding 32 % efficiency for advanced solar technology

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-21 DOI: 10.1016/j.jpcs.2025.112582

Basra Sultana , Abu Bakkar , Okba Saidani , Sagar Bhattarai , Ahmad Irfan , Md. Ferdous Rahman

Perovskites are highly promising materials for photovoltaic (PV) technology due to their superior optical properties, cost-effectiveness, high efficiency, and lightweight nature. This study proposes a novel dual-absorber PV device featuring strontium arsenic iodide (Sr₃AsI₃) as the top layer and strontium phosphorus iodide (Sr₃PI₃) as the bottom layer, analyzed using SCAPS-1D simulations. The research investigates the influence of absorber thickness, doping concentrations, and defect densities on electrical parameters such as V_OC, J_SC, FF, and PCE, alongside the effects of temperature and resistance (shunt and series). Initial simulations of two single-junction PSCs yielded PCEs of 29.93 % for FTO/CdS/Sr₃PI₃/Au and 30.09 % for FTO/CdS/Sr₃AsI₃/Au. Upon optimization, the dual-absorber PSC (Al/FTO/CdS/Sr₃AsI₃/Sr₃PI₃/Au) achieved a maximum PCE of 32.20 %, with a V_OC of 1.02 V, J_SC of 36.50 mA/cm², and an FF of 86.80 %. This study provides valuable insights and practical strategies for the development of cost-effective, thin-film PSCs based on Sr₃AsI₃/Sr₃PI₃.

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引用次数: 0

Application of GO-integrated CeMnO3 composite for high-efficiency electrochemical process

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids

Pub Date : 2025-01-20 DOI: 10.1016/j.jpcs.2025.112576

Taghrid S. Alomar , Najla AlMasoud , Mahmood Ali , Amal A. Al-wallan , Hafiz Muhammad Tahir , Zeinhom M. El-Bahy

Energy conversion and storage technologies are currently receiving a lot of attention because they offer solution for growing energy problems. The present work reported on the fabrication of CeMnO₃/GO nanocomposite through a hydrothermal method. Different analytical strategies have been employed for the physical and electrochemical analysis. The capacitance (C_s) values of prepared composite were 1106 F/g with specific energy (S_E) 62 Wh/Kg and specific power (S_P) 315 W/kg at current density 1 A/g which showed stability even after 3000th cycle for 50 h. The synthesized CeMnO₃/GO composite possessed overpotentials (η) of 213 mV and Tafel slope value of 36 mV/dec determined from CV analysis for water splitting studies. The addition of graphene oxide to CeMnO₃, improves interfacial area and facilitates faster charge transport which results improvement in electrochemical performance. The Nyquist plot examines smaller charge transfer resistance value of 0.87 Ω for CeMnO₃@GO nanocomposite. The material's remarkable stability suggested its potential for storing energy for supercapacitor applications.

{"title":"Application of GO-integrated CeMnO3 composite for high-efficiency electrochemical process","authors":"Taghrid S. Alomar , Najla AlMasoud , Mahmood Ali , Amal A. Al-wallan , Hafiz Muhammad Tahir , Zeinhom M. El-Bahy","doi":"10.1016/j.jpcs.2025.112576","DOIUrl":"10.1016/j.jpcs.2025.112576","url":null,"abstract":"<div><div>Energy conversion and storage technologies are currently receiving a lot of attention because they offer solution for growing energy problems. The present work reported on the fabrication of CeMnO<sub>3</sub>/GO nanocomposite through a hydrothermal method. Different analytical strategies have been employed for the physical and electrochemical analysis. The capacitance (C<sub>s</sub>) values of prepared composite were 1106 F/g with specific energy (S<sub>E</sub>) 62 Wh/Kg and specific power (S<sub>P</sub>) 315 W/kg at current density 1 A/g which showed stability even after 3000th cycle for 50 h. The synthesized CeMnO<sub>3</sub>/GO composite possessed overpotentials (η) of 213 mV and Tafel slope value of 36 mV/dec determined from CV analysis for water splitting studies. The addition of graphene oxide to CeMnO<sub>3</sub>, improves interfacial area and facilitates faster charge transport which results improvement in electrochemical performance. The Nyquist plot examines smaller charge transfer resistance value of 0.87 Ω for CeMnO<sub>3</sub>@GO nanocomposite. The material's remarkable stability suggested its potential for storing energy for supercapacitor applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"200 ","pages":"Article 112576"},"PeriodicalIF":4.3,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143102060","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