Journal of Physics and Chemistry of Solids最新文献

{"title":"Charge transport mechanisms in layered perovskite ACr2O7 (A = Be, Mg, Ca, Ba) structures: DFT perspectives","authors":"Muhammad Sajid , Aqsa Arooj , Ayesha Asma , Sarfraz Ahmad , Muhammad Imran , Fayyaz Hussain , Ammar Mohamed Tighezza , R.M.A. Khalil , Muhammad Shoaib","doi":"10.1016/j.jpcs.2025.112996","DOIUrl":"10.1016/j.jpcs.2025.112996","url":null,"abstract":"<div><div>First-principles calculations were performed to analyze the effects of oxygen vacancies (V<sub>o</sub>) and the combined effect of V<sub>o</sub> and copper doping on layered perovskites ACr<sub>2</sub>O<sub>7</sub> (A = Be, Mg, Ca, Ba), to enhance the performance of resistive switching (RS) materials in non-volatile and low-power memory devices using PBE-GGA and HSE06 functionals. This study examined the structural, thermodynamic, elastic, electronic and optical properties. Formation energy is calculated to check the stability of all studied structures. Negative values of formation energy confirm that all studied layered perovskites is stable. Formation energy of BaCr<sub>2</sub>CuO<sub>7</sub>+V<sub>o</sub> layered perovskite is lowest (−2.72 eV) as compared to other studied structures. Moreover, phonon calculation is also performed to confirm the thermodynamic stability of all investigated layered perovskites. Absence of negative frequency at gamma point confirms the thermodynamic stability of all studied structures. Elastic constant are calculated to check mechanical stability of all structures. Result of mechanical properties show that all layered perovskite structures is ductile, making these structures promising candidate for the fabrication of nanodevice. Electronic properties are calculated using PBE-GGA and HSE06 functionals, and compare the results with each other. HSE06 functional gives more accurate results as compared to PBE-GGA. By using the HSE06 functional, band gaps of Be-based compounds are 2.31 eV (BeCr<sub>2</sub>O<sub>7</sub>), 0.51 eV (BeCr<sub>2</sub>O<sub>7</sub>+V<sub>o</sub>), and 0.15 eV (BeCr<sub>2</sub>CuO<sub>7</sub>+V<sub>o</sub>). In the case of Mg-based systems, the corresponding band gaps are 2.70 eV, 0.80 eV, and 0.60 eV, respectively. The Ca-based structures exhibit band gaps of 2.61 eV for pristine CaCr<sub>2</sub>O<sub>7</sub>, 2.52 eV for CaCr<sub>2</sub>O<sub>7</sub>+V<sub>o</sub>, and 0.30 eV for CaCr<sub>2</sub>CuO<sub>7</sub>+V<sub>o</sub>. Lastly, for Ba-based compounds, the calculated band gaps are 2.66 eV (BaCr<sub>2</sub>O<sub>7</sub>), 0.96 eV (BaCr<sub>2</sub>O<sub>7</sub>+V<sub>o</sub>), and 0.098 eV (BaCr<sub>2</sub>CuO<sub>7</sub>+V<sub>o</sub>). These results clearly demonstrate that the introduction of oxygen vacancies leads to a reduction in the band gap, while the combined effect of copper doping and oxygen vacancies causes a more pronounced decrease. Among all the studied configurations, the BaCr<sub>2</sub>CuO<sub>7</sub>+V<sub>o</sub> layered perovskite exhibits the lowest band gap. Optical properties are carried out using PBE-GGA, and HSE06 functional. Among all investigated layered perovskites, BaCr<sub>2</sub>CuO<sub>7</sub>+V<sub>o</sub> exhibits the lowest band gap, along with high structural, mechanical, and thermodynamic stability, as well as high conductivity and absorption coefficient. These combined features indicate that BaCr<sub>2</sub>CuO<sub>7</sub>+V<sub>o</sub> i","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 112996"},"PeriodicalIF":4.3,"publicationDate":"2025-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144572756","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}

{"title":"Structural exploration of holmium fluoride selenide (HoFSe): theory and experiment","authors":"Milan Pejić ,&nbsp;Dirk D. Zimmermann ,&nbsp;Dejan Zagorac ,&nbsp;Matej Fonović ,&nbsp;Jelena Zagorac ,&nbsp;J. Christian Schön ,&nbsp;Thomas Schleid","doi":"10.1016/j.jpcs.2025.113000","DOIUrl":"10.1016/j.jpcs.2025.113000","url":null,"abstract":"<div><div>Rare-earth metal (RE), and in particular holmium (Ho) based materials have received considerable attention due to their scientific and industrial applications. While rare-earth metal fluorides and rare-earth metal selenides have been studied for a long time for various applications, as well as their very interesting electronic properties, optical properties, and superconductivity, Holmium selenides and holmium fluoride selenides have only been recently investigated. An exhaustive study of the holmium fluoride selenide (HoFSe) was performed using a multidisciplinary approach, providing fundamental research in this chemical system. Three polymorphs of HoFSe were synthesized through high-temperature experiments and characterized using single-crystal X-ray diffractometry (SCXRD), scanning electron microscopy (SEM), and energy dispersive X-ray (EDX) spectroscopy. Energy landscape exploration and crystal structure prediction (CSP) were performed using global optimization (GO) and data mining (DM) based searches, followed by local optimization using density functional theory (DFT), resulting in alternative crystal structures at non-equilibrium conditions as a function of pressure and temperature. We believe this study provides a unique perspective and complete picture of the structural features of HoFSe which will enable future investigations of properties and applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 113000"},"PeriodicalIF":4.3,"publicationDate":"2025-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144665910","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}

{"title":"Engineering of Cu and Ag-doped reduced graphene oxide for supercapacitor electrode applications","authors":"Zewdie Yayeh Delel ,&nbsp;Ababay Ketema Worku ,&nbsp;Molla Asmare Alemu ,&nbsp;Delele Worku Ayele ,&nbsp;Zaher Mundher Yaseen","doi":"10.1016/j.jpcs.2025.112999","DOIUrl":"10.1016/j.jpcs.2025.112999","url":null,"abstract":"<div><div>This article explores the engineering of reduced graphene oxide (rGO) doped with copper (Cu) and silver (Ag) as cutting-edge electrode materials for high-performance supercapacitors. In the first step rGO was synthesized using improved hummers process with KMnO₄ as oxidizing agent and H₂SO₄ and H₃ PO₄ as intercalating agent. Then, we utilized a facile and scalable co-precipitation method to develop Cu and Ag-doped rGO nanomaterials as electrode for supercapacitor applications. The successful doping and even dispersion of metal nanoparticles on the rGO sheets were validated via characterization utilizing Brunauer–Emmett-Teller (BET), X-ray diffraction (XRD), scanning electron microscopy (SEM), and Fourier transform infrared spectroscopy (FT-IR). In terms of cycling stability and specific capacitance, Cu, and Ag doped rGO composites outperformed then pristine rGO in electrochemical tests such galvanostatic charge-discharge (GCD) and cyclic voltammetry (CV). Hence, the optimized electrochemical investigation showed that, the 0.25 M Cu-rGO and 0.25 M Ag-rGO samples show small resistance and exhibited the higher specific capacitance of 584.2 F/g and 641.1 F/g respectively at scan rate of 5 mV/s. The energy density and power density of the Cu-rGO and Ag-rGO were calculated to be, 2.98 Wh/kg, 14.24 Wh/kg and 518.16 W/kg, 568.37 W/kg respectively. This study demonstrates a viable approach to creating sophisticated rGO-based electrode materials for energy storage devices of the future.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 112999"},"PeriodicalIF":4.3,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144572754","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}

{"title":"Computational investigation of novel Cs2BSbF6 (B = Ti, In): A promising material for optoelectronic and thermoelectric applications","authors":"Salman Ahmed ,&nbsp;Ali B.M. Ali ,&nbsp;Ghalib Ul Islam ,&nbsp;Mohammad Nasir ,&nbsp;Abdul Majid ,&nbsp;Muhammad Farhat Ullah ,&nbsp;Naila Maqbool ,&nbsp;Dilsora Abduvalieva ,&nbsp;M. Ijaz Khan","doi":"10.1016/j.jpcs.2025.112994","DOIUrl":"10.1016/j.jpcs.2025.112994","url":null,"abstract":"<div><div>The physical and thermoelectric properties of the novel double perovskite material Cs₂BSbF₆ (B = Ti, In) in cubic face were computed using first-principles calculations for optoelectronic and thermoelectric applications. The calculated structural and mechanical parameters demonstrated the compounds stability. The calculated electronic band gap values for Cs₂TiSbF₆ and Cs₂InSbF₆ were 3.68 eV and 2.59 eV, respectively. Based on the optical property calculations, the absorption coefficient maxima for Cs₂TiSbF₆ and Cs₂InSbF₆ were found to be 5.2 eV and 4.3 eV, respectively. The strongest absorption peaks discovery in UV spectrum confirmed the compounds' practical suitability for optoelectronic applications. The BoltzTraP program was used to compute the thermoelectric properties, such as electrical and thermal conductivities, See-beck coefficients, and figures of merit, for temperature ranges ranging from 100 to 800K. The reported work is useful for the applications including thermoelectric energy conversion, transparent conducting materials, photovoltaic and optoelectronic devices.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 112994"},"PeriodicalIF":4.3,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144572755","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}

{"title":"NiPS3 monolayer as an efficient sulfur host for Na–S batteries with polysulfide immobilization and catalytic enhancement","authors":"Wei Zhao ,&nbsp;Cong Kang ,&nbsp;Hongtao Xue ,&nbsp;Jihong Li ,&nbsp;Junhao Li ,&nbsp;Chengdan He ,&nbsp;Jin Wang ,&nbsp;Yan Zhang ,&nbsp;Lei Wan ,&nbsp;Fuling Tang","doi":"10.1016/j.jpcs.2025.112985","DOIUrl":"10.1016/j.jpcs.2025.112985","url":null,"abstract":"<div><div>Sodium-sulfur (Na–S) batteries hold great promise as next-generation energy storage systems due to their high theoretical capacity and abundant electrode materials. However, their commercialization is significantly hindered by issues such as the polysulfide (Na₂S_<em>n</em>) shuttle effect, the poor electrical conductivity of sulfur, and sluggish reaction kinetics. In this study, we propose monolayer NiPS₃ as an effective sulfur host material to address these challenges. Our computational results indicate that Ni atoms play a crucial role in facilitating electron transport, while the moderate binding strength between NiPS₃ and Na₂S_<em>n</em> helps suppress the polysulfide shuttle effect. Additionally, NiPS₃ exhibits favorable catalytic activity in both the sulfur reduction reaction (SRR) and Na₂S decomposition. Specifically, NiPS₃ reduces the energy barriers associated with intermediate conversions in the SRR and lowers the dissociation barrier of Na₂S, thereby promoting more efficient redox kinetics and improving sulfur utilization in Na–S batteries. Furthermore, we find that NiPS₃ also demonstrates good Na-storage capability, contributing to an increased theoretical capacity. Our study provides insights into improving the electrochemical performance of Na–S batteries and highlights the potential of NiPS₃ as a multifunctional anchoring and catalytic material.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112985"},"PeriodicalIF":4.3,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144522217","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}

{"title":"Synergistic of MOF-5/WSe2@g-C3N4 enhancing structural and electronic properties for superior hydrogen evolution reaction performance and electrochemical stability in advanced energy storage","authors":"Muhammad Ashraf ,&nbsp;Afaf Khadr Alqorashi ,&nbsp;M.W. Iqbal ,&nbsp;Summaira khan ,&nbsp;Ehtisham Umar ,&nbsp;Muhammad Arslan ,&nbsp;Heba A. El-Sabban ,&nbsp;M.A. Diab ,&nbsp;Abhinav Kumar ,&nbsp;Rashid javed","doi":"10.1016/j.jpcs.2025.112990","DOIUrl":"10.1016/j.jpcs.2025.112990","url":null,"abstract":"<div><div>Transition metal dichalcogenides (TMDCs), known for their physicochemical properties, have recently emerged as promising electrode materials for energy storage applications. Conversely, metal-organic frameworks (MOF-5) represent a leading prospect for enhancing future energy storage systems and HER due to high porosity, different functional groups, and potential as templates. MOF-5 is a metal-organic framework characterized by its high surface area, porosity, and structural tunability, ideal for accommodating electrolyte ions and enhancing charge storage capacity in energy storage devices. WSe₂, a layered transition metal dichalcogenide, has electrical conductivity and catalytic properties, efficient charge transfer, and improved electrochemical reaction kinetics, especially in HER applications. Graphitic carbon nitride (g-C₃N₄) is a chemically stable 2D polymeric semiconductor known for its intrinsic redox activity and ability to promote ion and electron transport while enhancing the structural stability of composite materials. The present research successfully supercapattery electrode composed of MOF-5, crystalline tungsten diselenide (WSe₂), and doped with graphitic carbon nitride (g-C₃N₄). At current density (J_d) of 1 A/g, MOF-5/WSe₂@g-C₃N₄//AC (supercapattery) electrodes indicated a specific capacity (Q_s) of 320 C/g. The electrode's cyclic stability, achieving capacity retention of 78.6 % and coulombic efficiency of 92.4 % at 12,000 cycles, indicates the composite's long-term viability and significant potential as an electrode. The capacitive performance of this device was evaluated by MOF-5/WSe₂@g-C₃N₄ as the cathode and activated carbon (AC) as an anode, with 1 M KOH electrolytes. The supercapattery's superior electrochemical performance, achieving energy density (E_d) of 70.1 Wh/kg and power density (P_d) of 1600 W/kg. MOF-5/WSe₂@g-C₃N₄ demonstrated a Tafel slope and overpotential of 72.7 mV/dec and 86.43 mV. The MOF-5/WSe₂@g-C₃N₄ modified electrode, presenting electrochemical performance, is estimated to advance dependable and efficient energy storage systems. Current research explores the potential of MOF-5/WSe₂@g-C₃N₄ an electrode material for supercapattery performance.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"208 ","pages":"Article 112990"},"PeriodicalIF":4.3,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144589320","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}

{"title":"High-performance MnV12O31 cathode for aqueous zinc-ion battery","authors":"Yuanlong E ,&nbsp;Mingke Zhang ,&nbsp;Yanqiu Yang ,&nbsp;Mingyue Jin ,&nbsp;Siqi Li ,&nbsp;Hongsheng Jia ,&nbsp;Yugang Su","doi":"10.1016/j.jpcs.2025.112987","DOIUrl":"10.1016/j.jpcs.2025.112987","url":null,"abstract":"<div><div>With the increasing shortage of global resources, efficient and environmentally friendly electrochemical energy storage technology is becoming a research hotspot. Although the traditional lithium-ion battery has the advantage of high energy density, it faces the challenges of lithium resource depletion and organic electrolyte safety hazards. In this context, aqueous zinc-ion batteries are considered as a promising next-generation energy storage device due to their safety and cost advantages. Among many cathode materials, vanadium-based compounds have outstanding performance, among which MnV₁₂O₃₁ has attracted wide attention due to its unique structural characteristics. The structural water in hydrated metal ions can shield the positive charge of the metal ions and increase the ionic radius, thereby reducing the effective charge of the hydrated metal ions and weakening the electrostatic repulsion between the hydrated metal ions and the cathode material. The experimental data shows an excellent energy storage performance that the MnV₁₂O₃₁ nano-composite material can achieve a high specific capacity of 610 mAh g⁻¹ at the current density of 0.1 A g⁻¹. It is worth noting that even after 1000 cycles at a high current density of 10 A g⁻¹, it can still maintain 75 % of the initial capacity so that reflecting excellent cycle stability. These excellent electrochemical properties indicate that MnV₁₂O₃₁ nanocomposites have broad application prospects in the field of high-performance zinc ion battery cathode materials, and are expected to promote the development of a new generation of high energy density energy storage systems.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112987"},"PeriodicalIF":4.3,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144522218","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}

{"title":"Construction of Bi2O2CO3/Bi2O2SiO3 Z-scheme heterojunction and interfacial electron transfer mechanism for photocatalytic degradation of ciprofloxacin","authors":"Yu Zhang,&nbsp;Yangang Sun,&nbsp;LiYang Zhao,&nbsp;Luyao Pan,&nbsp;Zhaoxia Wen,&nbsp;Min Shi,&nbsp;Hao Li","doi":"10.1016/j.jpcs.2025.112976","DOIUrl":"10.1016/j.jpcs.2025.112976","url":null,"abstract":"<div><div>To address the recalcitrant nature of ciprofloxacin (CIP) in aquatic systems, flower-like Bi₂O₂CO₃/Bi₂O₂SiO₃ (BOC/BOS) Z-scheme heterojunction photocatalysts were synthesized by hydrothermal method, and the relationship between structure and properties was systematically studied. The successful construction and morphological characteristics of the heterojunction were confirmed by XRD and SEM characterization. Optical performance tests show that the energy band regulation at the BOC/BOS heterojunction interface significantly broadens the light absorption range of the material and optimizes the visible light response capability. Under visible light irradiation for 180 min, the removal rate of CIP by the optimized BOC/BOS reached 90.02 %. Active species capture experiments and energy band analysis revealed that the Z-scheme heterojunction not only effectively inhibited the recombination of photogenerated carriers through the interface electron-hole recombination path, but also confirmed that superoxide radicals (•O₂⁻) were the main active substances in the degradation process. This study provides a new strategy for the design of photocatalyst based on bismuth-based heterojunction, and reveals its application potential in the treatment of refractory antibiotic wastewater.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112976"},"PeriodicalIF":4.3,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144501889","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}

{"title":"Hydrothermal preparation of nanoblock-like C doped WO3 for enhanced photocatalytic degradation and electricity generation","authors":"Yi Zhou ,&nbsp;Ru Zhang ,&nbsp;Li Li ,&nbsp;Jiawei Ma ,&nbsp;Jingyi Ye ,&nbsp;Longjun Xu ,&nbsp;Qi Feng","doi":"10.1016/j.jpcs.2025.112978","DOIUrl":"10.1016/j.jpcs.2025.112978","url":null,"abstract":"<div><div>Anode materials are crucial for the performance of photocatalytic fuel cells. In this paper, C/WO₃ (CW) composite photoanodes with different mass fractions were prepared by modifying WO₃ with non-metallic carbon (C) using a hydrothermal method and characterized by using analytical methods such as XRD, SEM, XPS, PL, UV–Vis DRS and EIS. The micro-morphological and structural characterization showed that the composites were successfully prepared. The incorporation of C expanded the light absorption range of the samples towards the visible light, and the lower energy required for the electron leaps guided the ordered movement of electrons and ions more efficiently. Analysing the PFC mechanism, it was found that C has a good electron storage capacity making it act as an electron acceptor to capture the off-domain electrons and provides more reactive radicals to enhance the light trapping ability of the complex. The degradation test results showed that 10 % wt (10-CW) was the optimal complex ratio, and the degradation rate of RhB reached 87.8 %. The study demonstrated that utilizing the C/WO₃ photoanode for shale gas flowback wastewater remediation achieved optimal performance within a 4-h treatment period. Experimental results showed the 10-CW anode PFC attained 70 % chemical oxygen demand (COD) reduction while exhibiting notable electrical characteristics: 245.5 mV open-circuit potential (V_oc), 400 mA/m² short-circuit current density (J_sc), and 9.0 mW/m² maximum output power density (P_max). These findings indicate that the fabricated C/WO₃ composite possesses significant potential as an efficient photoactive material for industrial wastewater purification applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112978"},"PeriodicalIF":4.3,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144511059","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}

{"title":"Surface stabilized porous cobalt polyphthalocyanine with enhanced reversibility for durable lithium storage","authors":"Zaoyan Yu,&nbsp;Wenruo Li,&nbsp;Luzheng Zhao,&nbsp;Jiancong Guo,&nbsp;Haoyuan Zhu,&nbsp;Yushuai Song,&nbsp;Xu Han,&nbsp;Zhongsheng Wen","doi":"10.1016/j.jpcs.2025.112980","DOIUrl":"10.1016/j.jpcs.2025.112980","url":null,"abstract":"<div><div>Cobalt polyphthalocyanines (CoPPcs) are a potential organic anode material for lithium-ion batteries (LIBs) for their tunable microstructure and environmental friendliness. However, its naturally highly compact stacking structure hinders the kinetics of lithium-ion diffusion, and its unstable chemical property deteriorates the surface and structural stabilization. A strategy of incorporating the coordination reaction and the exfoliation process is proposed to configure lamellar porous CoPPcs with stabilized surface/structure. An organophosphate compound of trioctylphosphine oxide (TOPO) is strategically introduced in the preparation of CoPPc to achieve the target. The study demonstrates that the optimized porous CoPPc with less stacking structure exhibits enhanced reversible capacity retention of 854.9 mAh g⁻¹ after 500 cycles at 200 mA g⁻¹, showing excellent electrochemical stability prior to the previously reported results. In addition, the designed CoPPc maintains an amazing high capacity of 963.6 mAh g⁻¹ after 1000 cycles even at a relatively high current density of 1 A g⁻¹, presenting a high endurability for rapid charging-discharging process. This work provides a new avenue to rationally modify and stabilize the structure for high-performance organic anodes for LIBs.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"207 ","pages":"Article 112980"},"PeriodicalIF":4.3,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144501888","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}