Pub Date : 2024-10-29DOI: 10.1016/j.jpcs.2024.112406
Mengmeng Chu , Ru Wang , Seungyong Han , Muhammad Quddamah Khokhar , Rafi Ur Rahman , Vinh-Ai Dao , Duy Phong Pham , Lefu Yang , Junsin Yi
{"title":"Corrigendum to “The optimization of Palladium–Silver/Zirconia alloy catalyst structure for methane combustion” [J. Phys. Chem. Solid. 193 (2024) 112153]","authors":"Mengmeng Chu , Ru Wang , Seungyong Han , Muhammad Quddamah Khokhar , Rafi Ur Rahman , Vinh-Ai Dao , Duy Phong Pham , Lefu Yang , Junsin Yi","doi":"10.1016/j.jpcs.2024.112406","DOIUrl":"10.1016/j.jpcs.2024.112406","url":null,"abstract":"","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112406"},"PeriodicalIF":4.3,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142654905","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 : 2024-10-28DOI: 10.1016/j.jpcs.2024.112413
Feng Zhang , Na Li , Ying Yang , Xiuguo Bi , Yu Song , Xiuying Wang , Jihong Liu , Haixia Li
The synthesis of N-doped carbon materials plays an important role in improving electrochemical performance for lithium-ion batteries. The synthesis of N-doped carbon materials with special morphology and structure remains a challenge, because it is difficult to achieve both goals simultaneously. Carbon particles composed of N-doped carbon nanotubes have been successfully prepared via a simple method using Ni2+ salt, melamine-formaldehyde resin microspheres and ethanolamine as the raw materials. The as-synthesized carbon particles possess a stable reversible capacity of 445.5 mAh g−1 at 1 C after 100 cycles. Even at 10 C and 20 C, the reversible capacities could also reach 200.1 and 109.8 mAh g−1. The excellent electrochemical performance of the carbon particles can be attributed to both unique structure and N-doping. The high surface area and long carbon nanotube can provide more active area and facilitate the electron transport. Moreover, N-doping can increase the electrical conductivity and create the defects for carbon materials, which are favorable for Li+ adsorption.
掺氮碳材料的合成在提高锂离子电池的电化学性能方面发挥着重要作用。合成具有特殊形态和结构的掺 N 碳材料仍然是一项挑战，因为很难同时实现这两个目标。以 Ni2+ 盐、三聚氰胺甲醛树脂微球和乙醇胺为原料，通过简单的方法成功制备了由掺杂 N 的碳纳米管组成的碳颗粒。合成的碳颗粒在 1 C 条件下循环 100 次后，其可逆容量稳定在 445.5 mAh g-1。即使在 10 C 和 20 C 条件下，可逆容量也能达到 200.1 和 109.8 mAh g-1。碳颗粒优异的电化学性能得益于其独特的结构和 N 掺杂。高比表面积和长碳纳米管可以提供更多的活性面积，促进电子传输。此外，掺杂 N 还能提高导电性，并为碳材料创造有利于吸附 Li+ 的缺陷。
{"title":"Facile synthesis of carbon particles composed of N-doped carbon nanotube and their application in lithium-ion batteries","authors":"Feng Zhang , Na Li , Ying Yang , Xiuguo Bi , Yu Song , Xiuying Wang , Jihong Liu , Haixia Li","doi":"10.1016/j.jpcs.2024.112413","DOIUrl":"10.1016/j.jpcs.2024.112413","url":null,"abstract":"<div><div>The synthesis of N-doped carbon materials plays an important role in improving electrochemical performance for lithium-ion batteries. The synthesis of N-doped carbon materials with special morphology and structure remains a challenge, because it is difficult to achieve both goals simultaneously. Carbon particles composed of N-doped carbon nanotubes have been successfully prepared via a simple method using Ni<sup>2+</sup> salt, melamine-formaldehyde resin microspheres and ethanolamine as the raw materials. The as-synthesized carbon particles possess a stable reversible capacity of 445.5 mAh g<sup>−1</sup> at 1 C after 100 cycles. Even at 10 C and 20 C, the reversible capacities could also reach 200.1 and 109.8 mAh g<sup>−1</sup>. The excellent electrochemical performance of the carbon particles can be attributed to both unique structure and N-doping. The high surface area and long carbon nanotube can provide more active area and facilitate the electron transport. Moreover, N-doping can increase the electrical conductivity and create the defects for carbon materials, which are favorable for Li<sup>+</sup> adsorption.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112413"},"PeriodicalIF":4.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142553484","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}
Transition metal sulfides exhibit notable catalytic activity and possess a high theoretical specific capacity as host materials in lithium-sulfur batteries. However, their restricted conductivity and sluggish Li+ transport hinder their broader application. In this research, we developed a Ni-based metal-organic framework (Ni-MOF) using nitrogen-containing benzimidazole and coupled it with a highly conductive carbon nanotube (CNT) to form NixSy (NiS2–Ni17S18)–C/CNT. The N-doped carbon skeleton derived from the MOF enhances the adsorption and chemical anchoring of polysulfides, while the even distribution of NiS2 and Ni17S18 enhances the redox reaction kinetics. Additionally, the conductive CNT networks aid in rapid electron transport, resulting in improved sulfur utilization. Consequently, the NixSy-C/CNT@S electrode demonstrates an impressive initial specific capacity of 1468 mAh g−1 at 0.2C and maintains 904.4 mAh g−1 after 200 cycles. Moreover, NixSy-C/CNT@S displays exceptional cycle stability, with a capacity retention of 76.20 % and a decay rate of only 0.05 % per cycle after 500 cycles at 0.5C. This study paves the way for the development and synthesis of cathode materials with outstanding electrochemical performance in LSBs.
{"title":"Spherical NiS2/Ni17S18–C accelerates ion transport and enhances kinetics for lithium-sulfur battery host material","authors":"Hugang Cui, Yujie Sun, Xiaoyan Yan, Xiaohua Zhang, Xinxin Zhao, Baosheng Liu","doi":"10.1016/j.jpcs.2024.112419","DOIUrl":"10.1016/j.jpcs.2024.112419","url":null,"abstract":"<div><div>Transition metal sulfides exhibit notable catalytic activity and possess a high theoretical specific capacity as host materials in lithium-sulfur batteries. However, their restricted conductivity and sluggish Li<sup>+</sup> transport hinder their broader application. In this research, we developed a Ni-based metal-organic framework (Ni-MOF) using nitrogen-containing benzimidazole and coupled it with a highly conductive carbon nanotube (CNT) to form Ni<sub>x</sub>S<sub>y</sub> (NiS<sub>2</sub>–Ni<sub>17</sub>S<sub>18</sub>)–C/CNT. The N-doped carbon skeleton derived from the MOF enhances the adsorption and chemical anchoring of polysulfides, while the even distribution of NiS<sub>2</sub> and Ni<sub>17</sub>S<sub>18</sub> enhances the redox reaction kinetics. Additionally, the conductive CNT networks aid in rapid electron transport, resulting in improved sulfur utilization. Consequently, the Ni<sub>x</sub>S<sub>y</sub>-C/CNT@S electrode demonstrates an impressive initial specific capacity of 1468 mAh g<sup>−1</sup> at 0.2C and maintains 904.4 mAh g<sup>−1</sup> after 200 cycles. Moreover, Ni<sub>x</sub>S<sub>y</sub>-C/CNT@S displays exceptional cycle stability, with a capacity retention of 76.20 % and a decay rate of only 0.05 % per cycle after 500 cycles at 0.5C. This study paves the way for the development and synthesis of cathode materials with outstanding electrochemical performance in LSBs.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112419"},"PeriodicalIF":4.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142586151","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 : 2024-10-28DOI: 10.1016/j.jpcs.2024.112414
A.G. Abd-Elrahim , Doo-Man Chun , E.M.M. Ibrahim , Faisal K. Algethami , Mohamed Nady Goda , Manar A. Ali
Mesoporous ZnyCd1-yS quantum dots (QDs) with mixed cubic–hexagonal phases prepared by sonochemical technique at varying Zn content. Incorporating Zn ions in the CdS lattice reduced the crystalline size and enhanced the corresponding surface areas at increasing Zn contents. The increase of Zn content in ZnyCd1-yS QDs increased the bandgap from 2.52 eV to 3.83 eV and enhanced the corresponding Urbach energy from 72 meV to 279 meV. ZnyCd1-yS QDs exhibited small electrical activation energies ranging from 249 mV to 361 mV. The effect of Zn content on the catalytic activity of ZnyCd1-yS QDs toward hydrogen production through NaBH4 hydrolysis was investigated at different temperatures. Ternary alloys ZnCdS QDs exhibited higher catalytic activity than pure ZnS and CdS QDs, with Zn0·5Cd0·5S QDs displaying the highest hydrogen generation rate of 96 mL∙min−1 g−1. The increase of reaction temperature from 30 °C to 60 °C enhanced the rate constant of hydrogen production from 0.071 to 0.36 min−1. Based on the pseudo-first-order equation, the estimated apparent activation energy of Zn0·5Cd0·5S QDs was 45.3 kJ mol−1. Overall, the obtained results underscored the potential of ZnyCd1-yS QDs as promising catalysts for hydrogen generation.
{"title":"Sonochemical synthesis of mesoporous ZnyCd1-yS quantum dots: Composition-dependent optical, electrical, dielectric, and hydrogen-generation characteristics","authors":"A.G. Abd-Elrahim , Doo-Man Chun , E.M.M. Ibrahim , Faisal K. Algethami , Mohamed Nady Goda , Manar A. Ali","doi":"10.1016/j.jpcs.2024.112414","DOIUrl":"10.1016/j.jpcs.2024.112414","url":null,"abstract":"<div><div>Mesoporous Zn<sub>y</sub>Cd<sub>1-y</sub>S quantum dots (QDs) with mixed cubic–hexagonal phases prepared by sonochemical technique at varying Zn content. Incorporating Zn ions in the CdS lattice reduced the crystalline size and enhanced the corresponding surface areas at increasing Zn contents. The increase of Zn content in Zn<sub>y</sub>Cd<sub>1-y</sub>S QDs increased the bandgap from 2.52 eV to 3.83 eV and enhanced the corresponding Urbach energy from 72 meV to 279 meV. Zn<sub>y</sub>Cd<sub>1-y</sub>S QDs exhibited small electrical activation energies ranging from 249 mV to 361 mV. The effect of Zn content on the catalytic activity of Zn<sub>y</sub>Cd<sub>1-y</sub>S QDs toward hydrogen production through NaBH<sub>4</sub> hydrolysis was investigated at different temperatures. Ternary alloys ZnCdS QDs exhibited higher catalytic activity than pure ZnS and CdS QDs, with Zn<sub>0·5</sub>Cd<sub>0·5</sub>S QDs displaying the highest hydrogen generation rate of 96 mL∙min<sup>−1</sup> g<sup>−1</sup>. The increase of reaction temperature from 30 °C to 60 °C enhanced the rate constant of hydrogen production from 0.071 to 0.36 min<sup>−1</sup>. Based on the pseudo-first-order equation, the estimated apparent activation energy of Zn<sub>0·5</sub>Cd<sub>0·5</sub>S QDs was 45.3 kJ mol<sup>−1</sup>. Overall, the obtained results underscored the potential of Zn<sub>y</sub>Cd<sub>1-y</sub>S QDs as promising catalysts for hydrogen generation.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112414"},"PeriodicalIF":4.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142553485","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 : 2024-10-28DOI: 10.1016/j.jpcs.2024.112417
Mohd Shkir , Kamlesh V. Chandekar , Njod Al Sdran
This report investigates the dielectric and magnetic behavior of Molybdenum (Mo)-incorporated ZnFe2O4 prepared via combustion route with different dopant concentrations (0.0, 0.1, 0.25, 0.5, 0.75, and 1.0 wt%). XRD patterns reveal the cubic spinel structures with a slight increase in lattice constant while replacing Mo at Fe sites. Mo doped induced lattice constant increase from 8.444 to 8.469 Å coupled with a significant increase in density. Raman spectroscopy reveals a decrement in the peak broadening of the A1g mode at higher Mo concentrations, indicating longer phonon lifetimes. Scanning electron microscopy (SEM) and EDX analysis confirm the agglomerated pseudo-spherical structures with uniform elemental distribution over the surface. Further, the dielectric constant values exhibit a slightly decreasing trend with increasing frequency, and the mechanisms were discussed based on the intrinsic polarization due to the charge imbalance between Fe3+ and Fe2+ states. Further, the magnetic measurements confirm the soft magnetic behavior with saturation magnetization ranging from 13.72 to 14.61 emu/g and coercivity between 07 (Oe) to 44 (Oe). The overall findings demonstrate that Mo doping in ZnFe₂O₄ significantly modifies the dielectric and magnetic properties, making it a promising material for various technological applications.
{"title":"Influence of Mo dopant on the structural, vibrational, dielectric, and magnetic properties of combustion synthesized ZnFe2O4 nanostructures for optoelectronic and spintronic applications","authors":"Mohd Shkir , Kamlesh V. Chandekar , Njod Al Sdran","doi":"10.1016/j.jpcs.2024.112417","DOIUrl":"10.1016/j.jpcs.2024.112417","url":null,"abstract":"<div><div>This report investigates the dielectric and magnetic behavior of Molybdenum (Mo)-incorporated ZnFe<sub>2</sub>O<sub>4</sub> prepared via combustion route with different dopant concentrations (0.0, 0.1, 0.25, 0.5, 0.75, and 1.0 wt%). XRD patterns reveal the cubic spinel structures with a slight increase in lattice constant while replacing Mo at Fe sites. Mo doped induced lattice constant increase from 8.444 to 8.469 Å coupled with a significant increase in density. Raman spectroscopy reveals a decrement in the peak broadening of the A<sub>1g</sub> mode at higher Mo concentrations, indicating longer phonon lifetimes. Scanning electron microscopy (SEM) and EDX analysis confirm the agglomerated pseudo-spherical structures with uniform elemental distribution over the surface. Further, the dielectric constant values exhibit a slightly decreasing trend with increasing frequency, and the mechanisms were discussed based on the intrinsic polarization due to the charge imbalance between Fe<sup>3+</sup> and Fe<sup>2+</sup> states. Further, the magnetic measurements confirm the soft magnetic behavior with saturation magnetization ranging from 13.72 to 14.61 emu/g and coercivity between 07 (Oe) to 44 (Oe). The overall findings demonstrate that Mo doping in ZnFe₂O₄ significantly modifies the dielectric and magnetic properties, making it a promising material for various technological applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112417"},"PeriodicalIF":4.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142571432","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 : 2024-10-28DOI: 10.1016/j.jpcs.2024.112411
Miao Han, Hongsheng Jia, Yubo Wang, Siqi Li, Yuanlong E, Yanqing Liu
With the continuous consumption of lithium resources and the safety risks brought by organic electrolytes in lithium-ion batteries, aqueous zinc-ion batteries are expected to be the next generation of key energy storage devices to replace lithium-ion batteries. Among many zinc-ion battery cathode materials, manganese-based materials and MXene materials occupy the main positions respectively. Among them, Nickel manganate (NiMn2O4) nanosheets and MXene as active materials have received extensive attention. In addition, MXene has excellent electrical conductivity and is conducive to ion transport, and NiMn2O4 nanosheets provide more active sites for electrochemical reactions. At a current density of 0.2 A g−1, the NiMn2O4@MXene nanocomposite obtained a high specific capacitance of 319.9 mAh g−1. In addition, NiMn2O4@MXene nanocomposites showed A high specific capacity of 129.8 mAh g−1 after 800 cycles at a current density of 0.5 A g−1. Therefore, NiMn2O4@MXene nanocomposites are expected to be a strong contender for the next generation of zinc-ion battery cathode materials in high energy density storage systems.
随着锂资源的不断消耗以及锂离子电池中有机电解质带来的安全隐患，水性锌离子电池有望成为替代锂离子电池的下一代关键储能设备。在众多锌离子电池正极材料中，锰基材料和 MXene 材料分别占据主要地位。其中，锰酸镍（NiMn2O4）纳米片和 MXene 作为活性材料受到广泛关注。此外，MXene 具有优异的导电性，有利于离子传输，而 NiMn2O4 纳米片则为电化学反应提供了更多的活性位点。在 0.2 A g-1 的电流密度下，NiMn2O4@MXene 纳米复合材料获得了 319.9 mAh g-1 的高比电容。此外，NiMn2O4@MXene 纳米复合材料在 0.5 A g-1 的电流密度下循环 800 次后显示出 129.8 mAh g-1 的高比容量。因此，NiMn2O4@MXene 纳米复合材料有望成为高能量密度存储系统中下一代锌离子电池正极材料的有力竞争者。
{"title":"High-performance NiMn2O4@MXene nanocomposites for aqueous zinc-ion battery","authors":"Miao Han, Hongsheng Jia, Yubo Wang, Siqi Li, Yuanlong E, Yanqing Liu","doi":"10.1016/j.jpcs.2024.112411","DOIUrl":"10.1016/j.jpcs.2024.112411","url":null,"abstract":"<div><div>With the continuous consumption of lithium resources and the safety risks brought by organic electrolytes in lithium-ion batteries, aqueous zinc-ion batteries are expected to be the next generation of key energy storage devices to replace lithium-ion batteries. Among many zinc-ion battery cathode materials, manganese-based materials and MXene materials occupy the main positions respectively. Among them, Nickel manganate (NiMn<sub>2</sub>O<sub>4</sub>) nanosheets and MXene as active materials have received extensive attention. In addition, MXene has excellent electrical conductivity and is conducive to ion transport, and NiMn<sub>2</sub>O<sub>4</sub> nanosheets provide more active sites for electrochemical reactions. At a current density of 0.2 A g<sup>−1</sup>, the NiMn<sub>2</sub>O<sub>4</sub>@MXene nanocomposite obtained a high specific capacitance of 319.9 mAh g<sup>−1</sup>. In addition, NiMn<sub>2</sub>O<sub>4</sub>@MXene nanocomposites showed A high specific capacity of 129.8 mAh g<sup>−1</sup> after 800 cycles at a current density of 0.5 A g<sup>−1</sup>. Therefore, NiMn<sub>2</sub>O<sub>4</sub>@MXene nanocomposites are expected to be a strong contender for the next generation of zinc-ion battery cathode materials in high energy density storage systems.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112411"},"PeriodicalIF":4.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538789","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 : 2024-10-28DOI: 10.1016/j.jpcs.2024.112416
K. Kuc, M. Czudec, D. Jaworski, J. Budnik, A. Mielewczyk – Gryń, M. Gazda, T. Miruszewski
In this work, the chosen physicochemical properties of single-phase multicomponent oxides BaTi1/8Fe1/8Co1/8Y1/8Zr1/8Sn1/8Ce1/8Hf1/8O3-δ and BaTi1/9Fe1/9Co1/9Y1/9Zr1/9Sn1/9Ce1/9
Hf1/9Bi1/9O3-δ were studied. The microstructure of the compounds strongly depended on the presence of bismuth in the structure. The electrical transport studies showed a level of electrical conductivity of ∼10−3 - 10−2 S/cm in the temperature range 673–1073 K. Electrical conductivity was thermally activated and the dominant conduction mechanism was the hopping of small polarons. Moreover, total electrical conductivity changes in the dry and humidified atmosphere at lower temperatures due to the presence of protonic defects in the structure. Thermoelectric measurements showed a relatively high value of the Seebeck coefficient for studied ceramics. Its values ranged between 50 and 250 μV/K depending on the sample and temperature. The Seebeck coefficient sign was positive, meaning that electron holes and/or oxygen vacancies were predominant charge carriers in oxidizing atmospheres. Additionally, the Seebeck coefficient was found to be different in the humidified atmosphere which indicates an influence of protonic defects on thermoelectric transport. The obtained power factor Pf turned out to be low and dependent on the presence of protonic defects in the structure. This indicates, that the efficiency of the MOs-based operating thermoelectric generators can be controlled by changing the partial pressure of water vapor.
{"title":"Thermoelectric and electrical transport properties of mixed-conducting multicomponent oxides based on Ba(Zr,Ce)O3-δ","authors":"K. Kuc, M. Czudec, D. Jaworski, J. Budnik, A. Mielewczyk – Gryń, M. Gazda, T. Miruszewski","doi":"10.1016/j.jpcs.2024.112416","DOIUrl":"10.1016/j.jpcs.2024.112416","url":null,"abstract":"<div><div>In this work, the chosen physicochemical properties of single-phase multicomponent oxides BaTi<sub>1/8</sub>Fe<sub>1/8</sub>Co<sub>1/8</sub>Y<sub>1/8</sub>Zr<sub>1/8</sub>Sn<sub>1/8</sub>Ce<sub>1/8</sub>Hf<sub>1/8</sub>O<sub>3-δ</sub> and BaTi<sub>1/9</sub>Fe<sub>1/9</sub>Co<sub>1/9</sub>Y<sub>1/9</sub>Zr<sub>1/9</sub>Sn<sub>1/9</sub>Ce<sub>1/9</sub></div><div>Hf<sub>1/9</sub>Bi<sub>1/9</sub>O<sub>3-δ</sub> were studied. The microstructure of the compounds strongly depended on the presence of bismuth in the structure. The electrical transport studies showed a level of electrical conductivity of ∼10<sup>−3</sup> - 10<sup>−2</sup> S/cm in the temperature range 673–1073 K. Electrical conductivity was thermally activated and the dominant conduction mechanism was the hopping of small polarons. Moreover, total electrical conductivity changes in the dry and humidified atmosphere at lower temperatures due to the presence of protonic defects in the structure. Thermoelectric measurements showed a relatively high value of the Seebeck coefficient for studied ceramics. Its values ranged between 50 and 250 μV/K depending on the sample and temperature. The Seebeck coefficient sign was positive, meaning that electron holes <del>and/or oxygen vacancies</del> were predominant charge carriers in oxidizing atmospheres. Additionally, the Seebeck coefficient was found to be different in the humidified atmosphere which indicates an influence of protonic defects on thermoelectric transport. The obtained power factor <em>P</em><sub><em>f</em></sub> turned out to be low and dependent on the presence of protonic defects in the structure. This indicates, that the efficiency of the MOs-based operating thermoelectric generators can be controlled by changing the partial pressure of water vapor.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112416"},"PeriodicalIF":4.3,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142560967","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 : 2024-10-26DOI: 10.1016/j.jpcs.2024.112397
Payal Saha , Bhargab Kakati , Sadikul Alom , Munima B. Sahariah
The stability of a long-periodic homogeneous spin-spiral configuration in an inverse tetragonal Heusler compound, Mn2PtSn, is studied with the help of density functional theory calculations. The energetically most stable collinear magnetic state in this system is the ferrimagnetic one. However, the existence of negative phonon frequency makes this configuration dynamically unstable. The energy dispersion plots reveal that an energy minimum exists at along [100] and [110] propagating directions, which correspond to a stable non-collinear configuration compared to the collinear spin states. The inclusion of spin–orbit coupling further reduces the ground-state energy without changing the q-vector of the energy minima. The cycloidal spiral configuration, where the spins rotate at an angle of along the propagating direction, is found to be more stable than the screw spiral configuration. The calculated density of state plots further supports the stability of the non-collinear cycloidal spin order. This stable, non-collinear spin-spiral configuration of Mn2PtSn makes this compound a prospective material for spintronics device applications.
{"title":"Stability of spin-spiral magnetic structures in Mn2PtSn","authors":"Payal Saha , Bhargab Kakati , Sadikul Alom , Munima B. Sahariah","doi":"10.1016/j.jpcs.2024.112397","DOIUrl":"10.1016/j.jpcs.2024.112397","url":null,"abstract":"<div><div>The stability of a long-periodic homogeneous spin-spiral configuration in an inverse tetragonal Heusler compound, Mn<sub>2</sub>PtSn, is studied with the help of density functional theory calculations. The energetically most stable collinear magnetic state in this system is the ferrimagnetic one. However, the existence of negative phonon frequency makes this configuration dynamically unstable. The energy dispersion plots reveal that an energy minimum exists at <span><math><mrow><mi>q</mi><mo>=</mo><mn>0</mn><mo>.</mo><mn>1</mn></mrow></math></span> along [100] and [110] propagating directions, which correspond to a stable non-collinear configuration compared to the collinear spin states. The inclusion of spin–orbit coupling further reduces the ground-state energy without changing the q-vector of the energy minima. The cycloidal spiral configuration, where the spins rotate at an angle of <span><math><mrow><mn>36</mn><mo>°</mo></mrow></math></span> along the propagating direction, is found to be more stable than the screw spiral configuration. The calculated density of state plots further supports the stability of the non-collinear cycloidal spin order. This stable, non-collinear spin-spiral configuration of Mn<sub>2</sub>PtSn makes this compound a prospective material for spintronics device applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112397"},"PeriodicalIF":4.3,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142553486","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 : 2024-10-26DOI: 10.1016/j.jpcs.2024.112412
Vipul Kumar Ambasta , Somnath Ghosh , Anik Sen
Zirconia (ZrO2) is a versatile material with applications in various fields due to its exceptional mechanical strength, thermal stability, and chemical resistance. In recent years, interest has surged in utilizing doped ZrO2 as photocatalysts. This study investigates the electronic properties of ZrO2 upon doping with non-metal elements sulfur (S), selenium (Se), and tellurium (Te) using first-principle calculations. The effects of different doping concentrations on the band structure and density of states (DOS) have been examined. Calculations using GGA show significant reductions in the band gap upon doping, indicating potential for improved optoelectronic performance. Specifically, using accurate DFT + U approach we found that doping ZrO2 with 25 % S led to a band gap reduction from 5.4 eV to 1.2 eV, demonstrating promising result for photovoltaic applications. This study provides valuable insights into the electronic properties of doped ZrO2 (ZrO2-xQx, Q = S, Se and Te, x = 0.25, 0.5 and 2) paving the way for tailored applications in various technological domains.
{"title":"Exploring the electronic properties of doped zirconia for enhanced optoelectronic applications: A quantum chemical approach","authors":"Vipul Kumar Ambasta , Somnath Ghosh , Anik Sen","doi":"10.1016/j.jpcs.2024.112412","DOIUrl":"10.1016/j.jpcs.2024.112412","url":null,"abstract":"<div><div>Zirconia (ZrO<sub>2</sub>) is a versatile material with applications in various fields due to its exceptional mechanical strength, thermal stability, and chemical resistance. In recent years, interest has surged in utilizing doped ZrO<sub>2</sub> as photocatalysts. This study investigates the electronic properties of ZrO<sub>2</sub> upon doping with non-metal elements sulfur (S), selenium (Se), and tellurium (Te) using first-principle calculations. The effects of different doping concentrations on the band structure and density of states (DOS) have been examined. Calculations using GGA show significant reductions in the band gap upon doping, indicating potential for improved optoelectronic performance. Specifically, using accurate DFT + U approach we found that doping ZrO<sub>2</sub> with 25 % S led to a band gap reduction from 5.4 eV to 1.2 eV, demonstrating promising result for photovoltaic applications. This study provides valuable insights into the electronic properties of doped ZrO<sub>2</sub> (ZrO<sub>2-x</sub>Q<sub>x</sub>, Q = S, Se and Te, x = 0.25, 0.5 and 2) paving the way for tailored applications in various technological domains.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"197 ","pages":"Article 112412"},"PeriodicalIF":4.3,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142553487","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 : 2024-10-25DOI: 10.1016/j.jpcs.2024.112405
Lintong Gao, Chunhui Li, Xianyou Wang, Qi Cao, Bo Jing
The practical application of lithium-sulfur (Li–S) batteries has been hindered by the lithium polysulfide shuttle effect. An effective way to solve this problem is to utilize interlayer engineering to confine polysulfides and promote their catalytic conversion. From a spatial perspective, we designed a carbon nanofiber conductive layer (CNF, without Sn content, labeled as 0) and two Sn-doped carbon nanofiber catalytic layers (SCNF, with 10 wt% and 20 wt% Sn content, labeled as 1 and 2, respectively) with different contents of catalyst content, and verified an efficient interlayer structure by adjusting the order of preferential contact between the conductive layer and the catalytic layer with the sulfur cathode to form a hierarchical system for the inhibition and conversion of lithium polysulfide. Electrochemical measurements show that different spatial configurations have significant discrepancies on the electrochemical performance of Li–S batteries. Thus, the space configuration of 210 enables the Li–S battery to provide a specific capacity of up to 1088 mAh g−1 after 100 cycles at 0.2C. Even under the harsh conditions of high sulfur loading (5.6 mg cm−2) and lean electrolyte (E/S = 10 μL mg−1), the Li–S battery was able to cycle stably for 94 cycles at 0.2C with 87 % capacity retention. This study provides a novel spatial strategy for advancing the spatial design of high-performance Li–S batteries.
{"title":"Spatial structure design of interlayer for advanced lithium–sulfur batteries","authors":"Lintong Gao, Chunhui Li, Xianyou Wang, Qi Cao, Bo Jing","doi":"10.1016/j.jpcs.2024.112405","DOIUrl":"10.1016/j.jpcs.2024.112405","url":null,"abstract":"<div><div>The practical application of lithium-sulfur (Li–S) batteries has been hindered by the lithium polysulfide shuttle effect. An effective way to solve this problem is to utilize interlayer engineering to confine polysulfides and promote their catalytic conversion. From a spatial perspective, we designed a carbon nanofiber conductive layer (CNF, without Sn content, labeled as 0) and two Sn-doped carbon nanofiber catalytic layers (SCNF, with 10 wt% and 20 wt% Sn content, labeled as 1 and 2, respectively) with different contents of catalyst content, and verified an efficient interlayer structure by adjusting the order of preferential contact between the conductive layer and the catalytic layer with the sulfur cathode to form a hierarchical system for the inhibition and conversion of lithium polysulfide. Electrochemical measurements show that different spatial configurations have significant discrepancies on the electrochemical performance of Li–S batteries. Thus, the space configuration of 210 enables the Li–S battery to provide a specific capacity of up to 1088 mAh g<sup>−1</sup> after 100 cycles at 0.2C. Even under the harsh conditions of high sulfur loading (5.6 mg cm<sup>−2</sup>) and lean electrolyte (E/S = 10 μL mg<sup>−1</sup>), the Li–S battery was able to cycle stably for 94 cycles at 0.2C with 87 % capacity retention. This study provides a novel spatial strategy for advancing the spatial design of high-performance Li–S batteries.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"196 ","pages":"Article 112405"},"PeriodicalIF":4.3,"publicationDate":"2024-10-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142537954","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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