FlatChem最新文献_第2页

From charge transfer to sustainability: A multifaceted DFT approach to ionic liquid design 从电荷转移到可持续性：离子液体设计的多方面DFT方法

IF 5.9 3区材料科学

FlatChem Pub Date : 2025-06-11 DOI: 10.1016/j.flatc.2025.100899

Danish Ali , Muhammad Arif Ali , Afifa Yousuf , Hong-Liang Xu

{"title":"From charge transfer to sustainability: A multifaceted DFT approach to ionic liquid design","authors":"Danish Ali , Muhammad Arif Ali , Afifa Yousuf , Hong-Liang Xu","doi":"10.1016/j.flatc.2025.100899","DOIUrl":"10.1016/j.flatc.2025.100899","url":null,"abstract":"<div><div>This study employs density functional theory (DFT) at the M06-2×/6–31 + g(d,p) level to investigate the structural, electronic, and thermodynamic properties of ammonium ([AM]<sup>+</sup>), phosphonium ([PH]<sup>+</sup>), and sulfonium ([SU]<sup>+</sup>) ionic liquids (ILs) paired with halide ([Br]<sup>−</sup>, [Cl]<sup>−</sup>, [F]<sup>−</sup>) and sulfonate ([CF₃SO₃]<sup>−</sup>, [CH₃SO₃]<sup>−</sup>) anions. Frontier molecular orbital (FMO) analysis reveals [PH]<sup>+</sup>[Br]<sup>−</sup> as the most reactive IL pair with the smallest energy gap (5.57 eV), while [SU]<sup>+</sup>[CF₃SO₃]<sup>−</sup> exhibits the highest stability (8.58 eV). Potential energy surface (PES) scans demonstrate substantial rotational energy barriers, confirming strong cation-anion interactions. Natural bond orbital (NBO) analysis shows [PH]<sup>+</sup>[Br]<sup>−</sup> has the highest binding energy (−530.55 kcal/mol), supported by energy decomposition analysis (EDA) indicating dominant orbital stabilization. Net population analysis (NPA) reveals significant charge transfer, with [PH]<sup>+</sup>[Br]<sup>−</sup> displaying optimal electrostatic complementarity. Thermodynamic calculations confirm the spontaneous formation of all IL pairs. Independent gradient model based on Hirshfeld (IGMH) and quantum theory of atoms in molecules (AIM) analyses validate non-covalent interactions and thermal stability. The [PH]<sup>+</sup>[Br]<sup>−</sup> pair exhibits exceptional orbital stabilization (<em>E</em><sup>(2)</sup> = 10.73 kcal/mol) and low rotational barriers, making it a promising candidate for catalytic applications. This comprehensive computational study provides fundamental insights into IL design, highlighting the interplay between electronic structure, charge distribution, and intermolecular interactions. The results establish a framework for developing stable, reactive ILs for green chemistry and energy applications, with [PH]<sup>+</sup>[Br]<sup>−</sup> emerging as a particularly efficient system.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"52 ","pages":"Article 100899"},"PeriodicalIF":5.9,"publicationDate":"2025-06-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144263671","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

From morphology control to photocatalytic activity: Magnetized water for the innovative and green synthesis of 2D layered BiOI and its application in the photodegradation of organic dyes using central composite design (CCD) 从形态控制到光催化活性：磁化水创新和绿色合成二维层状BiOI及其在中心复合设计（CCD）光降解有机染料中的应用

IF 5.9 3区材料科学

FlatChem Pub Date : 2025-06-10 DOI: 10.1016/j.flatc.2025.100896

Sara Abolhasani , Ali Ahmadpour , Mostafa Gholizadeh

{"title":"From morphology control to photocatalytic activity: Magnetized water for the innovative and green synthesis of 2D layered BiOI and its application in the photodegradation of organic dyes using central composite design (CCD)","authors":"Sara Abolhasani , Ali Ahmadpour , Mostafa Gholizadeh","doi":"10.1016/j.flatc.2025.100896","DOIUrl":"10.1016/j.flatc.2025.100896","url":null,"abstract":"<div><div>This study explores the innovative use of ordinary water as an eco-friendly solvent magnetized by a solvent magnetizing apparatus (SMA), which is referred to as magnetized water. This magnetized water is then used as a solvent to synthesize bismuth oxyiodide (BiOI) photocatalysts. Moreover, the morphologies and photocatalytic activity of the synthesized BiOI are investigated and compared with structures obtained using ordinary water. Techniques such as XRD, FESEM, BET, UV–Vis spectroscopy, PL, photocurrent response, DRS, and EIS were used to understand the characteristics and properties of the photoactive nanostructures. By optimizing the exposure time of the magnetic field applied to the water, the morphology of BiOI structures was effectively controlled, resulting in the formation of three-dimensional flower-like nanostructures from two-dimensional nanosheets. The photocatalytic performance of BiOI was evaluated under visible light irradiation, demonstrating enhanced performance with approximately 95 % degradation for Rhodamine B (RhB) by Bi−15 and Congo Red (CR) by Bi-1 pass photocatalysts in almost 45 min. Statistical analysis using Design Expert software highlighted the significant effect of pH, irradiation time, and photocatalyst dosage on the degradation. Kinetic studies followed first-order kinetics according to the pseudo-first-order model for both RhB and CR degradation. Finally, the stability of the photocatalysts was investigated, and no significant decrease in the performance of photocatalysts was observed after five cycles. Additionally, using magnetized water can lower synthesis costs by enhancing reaction efficiency and reducing the need for expensive chemicals and energy.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"52 ","pages":"Article 100896"},"PeriodicalIF":5.9,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144280971","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

Tailored nanoarchitectonics of PPy/g-C3N4/MnO2 hybrid on NiCo LDH for enhanced energy storage in supercapacitors 在NiCo LDH上定制PPy/g-C3N4/MnO2杂化材料的纳米结构，用于增强超级电容器的能量存储

IF 5.9 3区材料科学

FlatChem Pub Date : 2025-06-10 DOI: 10.1016/j.flatc.2025.100897

Hariprasath Rangaraju , Priyadharshini Matheswaran , Pin-Yi Chen , Nirmal Kumar Sakthivel , Krishnamoorthy Shanmugaraj , Pazhanivel Thangavelu , Mani Govindasamy

{"title":"Tailored nanoarchitectonics of PPy/g-C3N4/MnO2 hybrid on NiCo LDH for enhanced energy storage in supercapacitors","authors":"Hariprasath Rangaraju , Priyadharshini Matheswaran , Pin-Yi Chen , Nirmal Kumar Sakthivel , Krishnamoorthy Shanmugaraj , Pazhanivel Thangavelu , Mani Govindasamy","doi":"10.1016/j.flatc.2025.100897","DOIUrl":"10.1016/j.flatc.2025.100897","url":null,"abstract":"<div><div>The growing demand for efficient energy storage devices holding high specific energy has accelerated the search for advanced electrode materials. Transition metal-based layered double hydroxides (LDHs), particularly those containing nickel (Ni) and cobalt (Co), have emerged as promising candidates due to their tunable layered structure and chemical composition. In this study, LDH and its hybrids were prepared using a simple hydrothermal technique. In addition, X-ray diffraction (XRD) measurements approve the presence of H<sub>2</sub>O molecules and carbonate anions in the interlamellar space due to their extended interlayer spacing. The quaternary NiCo LDH/manganese dioxide (MnO₂)/polypyrrole (PPy)/graphitic carbon nitride (g-C₃N₄) hybrid nanocomposite exhibits a specific capacitance of 2389 F/g at 1 A/g, with 88 % retention after 5000 cycles at a higher current density of 10 A/g. The superior electrochemical performance is accredited to reduced aggregation and enhanced electronic conductivity. Charge storage kinetics were analysed using Dunn's method and power law, reveals increased diffusive contribution in the quaternary nanocomposite. A hybrid supercapacitor device was fabricated using quaternary hybrid as cathode and activated carbon (AC) as anode delivers a high specific capacitance of 260 F/g at 1 A/g, with 95 % cyclic stability after 10,000 cycles. The assembled device achieves a specific energy of 82 Wh/kg at a specific power of 750 W/kg and a coulombic efficiency of 99 %, demonstrating excellent potential for energy storage applications.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"52 ","pages":"Article 100897"},"PeriodicalIF":5.9,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144271629","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

Enhancement of electrochemical properties of NiAl-LDH@NiCoSe2 nanocomposite for asymmetric supercapacitor application 增强NiAl-LDH@NiCoSe2纳米复合材料在不对称超级电容器中的电化学性能

IF 5.9 3区材料科学

FlatChem Pub Date : 2025-06-06 DOI: 10.1016/j.flatc.2025.100894

Huda Fazal , Iftikhar Hussain Gul , Marghoob Ahmed , Rajab Hussain , Ghulam Ali

{"title":"Enhancement of electrochemical properties of NiAl-LDH@NiCoSe2 nanocomposite for asymmetric supercapacitor application","authors":"Huda Fazal , Iftikhar Hussain Gul , Marghoob Ahmed , Rajab Hussain , Ghulam Ali","doi":"10.1016/j.flatc.2025.100894","DOIUrl":"10.1016/j.flatc.2025.100894","url":null,"abstract":"<div><div>Innovative energy storage solutions such as supercapacitors (SCs) have been developed to meet the increasing energy demands of the modern world. Hybrid metal chalcogenides have drawn significant interest as electrode active materials for supercapacitors, owing to their layered structure, substantial redox chemistry, fast ion diffusion properties, and versatile morphology. In this study, the NiCoSe<sub>2</sub> nanoparticles hybrid nanocomposites were synthesized with variations of NiAl-LDH nanosheets using the hydrothermal method. NAL@NCS hybrid nanocomposite grown on a Ni-foam exhibited a high specific capacitance of 1092 F g<sup>−1</sup> at the current density of 0.5 A g<sup>−1</sup>. In addition, the NAL@NCS was used as a positive electrode with activated carbon (AC) as a negative electrode to assemble the asymmetric supercapacitor device. Due to the synergetic effect, the NAL@NCS||AC device exhibited a specific capacitance of 674 F g<sup>−1</sup> at the current density of 1 A g<sup>−1</sup>, had an energy density of 304 W h Kg<sup>−1</sup> at the power density of 3.42 kW Kg<sup>−1</sup> and exceptional stability of 82 % retention after 10,000 cycles at a current density of 30 A g<sup>−1</sup>. This was mainly due to increased electrochemical surface area and sufficient electron transfer rate in NAL@NCS nanocomposite. This study indicates that the prepared NAL@NCS hybrid nanocomposite is a promising candidate for the supercapacitor practical application.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"52 ","pages":"Article 100894"},"PeriodicalIF":5.9,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144241622","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

Ionic liquid-aided liquid phase exfoliation of graphene and improved electric and electromagnetic properties of PLA/EVA/graphene composites 离子液体辅助石墨烯液相剥离及改善PLA/EVA/石墨烯复合材料的电、电磁性能

IF 5.9 3区材料科学

FlatChem Pub Date : 2025-06-05 DOI: 10.1016/j.flatc.2025.100893

Alessandra de A.P. Gabino , Bluma G. Soares , Elaine F. da Silva

{"title":"Ionic liquid-aided liquid phase exfoliation of graphene and improved electric and electromagnetic properties of PLA/EVA/graphene composites","authors":"Alessandra de A.P. Gabino , Bluma G. Soares , Elaine F. da Silva","doi":"10.1016/j.flatc.2025.100893","DOIUrl":"10.1016/j.flatc.2025.100893","url":null,"abstract":"<div><div>The dispersion of carbonaceous fillers in polymeric matrices presents a significant challenge due to the difference in surface energy between fillers and the polymers. In this study, a straightforward and cost-effective method was employed to exfoliate graphene nanoplatelets (GNP) in water using the liquid phase exfoliation (LPE) technique, with ionic liquids (ILs) serving as surfactants. The treated graphene was subsequently incorporated into PLA/EVA (60:40 wt%) composites, which were evaluated for their rheological and alternating current (AC) electrical properties, as well as their electromagnetic absorptivity in the X and Ku Band (8.2 to 18 GHz). Raman spectroscopy confirmed modifications in the GNP structure, indicating successful exfoliation. Fourier-transform infrared (FTIR) spectroscopy and thermogravimetric analysis (TGA) revealed that a portion of IL adhered to the GNP particles and was thus incorporated into the polymeric composites. The synthesized imidazole sultone-based IL promoted more intense exfoliation and particle fragmentation, leading to a reduction of electrical conductivity and electromagnetic absorptivity of the composite. In contrast, commercial IL, bmim.BF<sub>4</sub>, not only enhanced GNP dispersion but also influenced the morphology of the PLA/EVA composite, improving the continuity of EVA phase. This modification significantly lowered the composite's electrical percolation threshold and endowed the material with outstanding electromagnetic absorptivity properties, achieving a reflection loss (RL) below −30 dB and an effective absorption bandwidth (EAB) of 3.67 GHz, covering nearly the entire Ku-band frequency range, with only 5.0 wt% of treated GNP. This study provides novel insights into GNP exfoliation techniques utilizing environmentally friendly solvent and surfactants, and the fabrication of partially biodegradable polymeric composites for electromagnetic absorption applications, such as packaging in electronic devices.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"52 ","pages":"Article 100893"},"PeriodicalIF":5.9,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144241621","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

Effective photostability improvements of rhodamine 6G film via antioxidant addition 通过添加抗氧化剂有效改善罗丹明6G薄膜的光稳定性

IF 5.9 3区材料科学

FlatChem Pub Date : 2025-05-29 DOI: 10.1016/j.flatc.2025.100892

Hanyu Liu , Mingcai Xie , Jinling Ma , Zhihong Wei , Daocheng Hong , Yuxi Tian

引用次数: 0

Ultra-large memory window for non-volatile memory based on ReS2/hBN/Multilayer Graphene heterojunction 基于ReS2/hBN/多层石墨烯异质结的非易失性存储器超大存储窗口

IF 5.9 3区材料科学

FlatChem Pub Date : 2025-05-27 DOI: 10.1016/j.flatc.2025.100886

Jiawang You , Wenxiang Wang , Xiaohuan Li , Yushi Xu , Jinjin He , Han Mao , Zheng Wei , Lianfeng Sun , Xiaoqing Chen , Yong Jun Li , Zheng Liu , Hang Wei , Mei Xue

{"title":"Ultra-large memory window for non-volatile memory based on ReS2/hBN/Multilayer Graphene heterojunction","authors":"Jiawang You , Wenxiang Wang , Xiaohuan Li , Yushi Xu , Jinjin He , Han Mao , Zheng Wei , Lianfeng Sun , Xiaoqing Chen , Yong Jun Li , Zheng Liu , Hang Wei , Mei Xue","doi":"10.1016/j.flatc.2025.100886","DOIUrl":"10.1016/j.flatc.2025.100886","url":null,"abstract":"<div><div>With the rapid advancement of technology and the exponential growth of big data, the demand for high-performance memory devices intensifies. Non-volatile memories based on van der Waals materials garner significant attention due to their superior data retention and long-term storage capabilities. However, current floating-gate (FG) memories typically exhibit a memory window of less than 60 %, which limits data storage stability and device lifespan. Therefore, developing non-volatile FG memories with larger memory windows is crucial for modern digital technologies. In this work, we fabricate a non-volatile FG memory device based on a rhenium disulfide (ReS<sub>2</sub>)/hexagonal boron nitride (hBN)/multilayer graphene (MLG) heterostructure, ReS<sub>2</sub> serves as the channel material, hBN acts as the tunneling dielectric, and multilayer graphene functions as the floating gate. Due to the high carrier mobility of ReS<sub>2</sub> and the excellent charge storage and release capabilities of graphene, the device demonstrates a high on/off ratio (10<sup>6</sup>) and outstanding long-term data retention (>1000 s). It also exhibits low programming current and the potential for multi-level storage applications. Most notably, the device achieves a significant memory window of 85.5 %, enabling enhanced charge storage capacity and improved stability. This performance is attributed to the effective charge injection and retention enabled by Fowler–Nordheim tunneling through the hBN tunneling barrier These exceptional properties support the realization of efficient and stable data storage, which paves the way for developing next-generation memory technologies.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"52 ","pages":"Article 100886"},"PeriodicalIF":5.9,"publicationDate":"2025-05-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144169624","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

Novel 2D/3D BiOBr/TiO2 S-scheme heterostructures photocatalyst fabrication for remarkable ciprofloxacin degradation under solar light 新型2D/3D BiOBr/TiO2 S-scheme异质结构光催化剂的制备，在太阳光下显著降解环丙沙星

IF 5.9 3区材料科学

FlatChem Pub Date : 2025-05-26 DOI: 10.1016/j.flatc.2025.100891

Mohd. Shkir, Atif Mossad Ali

{"title":"Novel 2D/3D BiOBr/TiO2 S-scheme heterostructures photocatalyst fabrication for remarkable ciprofloxacin degradation under solar light","authors":"Mohd. Shkir, Atif Mossad Ali","doi":"10.1016/j.flatc.2025.100891","DOIUrl":"10.1016/j.flatc.2025.100891","url":null,"abstract":"<div><div>The creation of sophisticated S-scheme heterojunction photocatalysts presents a pioneering approach to enhance pollutant degradation through improved charge separation and light absorption. This study introduces a novel 2D/3D BiOBr/TiO<sub>2</sub> S-scheme heterojunction photocatalyst designed to elevate the degradation efficiency of ciprofloxacin (CIP), an antibiotic contaminant, when exposed to natural sunlight. Characterization of the structure and morphology confirmed the successful integration of BiOBr nanosheets onto TiO<sub>2</sub> nanoparticles, resulting in an optimized heterostructure. Both TiO<sub>2</sub> and the BiOBr-modified TiO<sub>2</sub> (BiOBr/TiO<sub>2</sub>) were synthesized using a facile hydrothermal method followed by a slow evaporation process. The BiOBr/TiO<sub>2</sub> composite exhibited significantly enhanced visible-light absorption compared to pure TiO<sub>2</sub>, attributed to the light-absorbing properties of BiOBr and the effective formation of the S-scheme heterojunction. This configuration facilitated efficient charge separation, as demonstrated by photoluminescence (PL) quenching and decreased charge-transfer resistance observed in electrochemical impedance spectroscopy (EIS) analyses. The S-scheme mechanism enabled selective recombination of low-energy charge carriers while retaining high-energy electrons and holes, thus maximizing redox potential. Under sunlight irradiation, the BiOBr/TiO<sub>2</sub> composite achieved an impressive 93 % photocatalytic degradation of CIP, significantly outperforming both standalone TiO<sub>2</sub> and BiOBr. Trapping experiments highlighted the crucial roles of hydroxyl radicals (•OH<sup>−</sup>) and superoxide radicals (•O<sub>2</sub><sup>−</sup>) as reactive species driving the degradation process. This research underscores the substantial potential of S-scheme heterojunction photocatalysts for advanced wastewater treatment applications, offering a sustainable and effective solution to environmental remediation challenges.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"52 ","pages":"Article 100891"},"PeriodicalIF":5.9,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144169623","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

3D printing of ZnO-modified hydroxyapatite scaffolds with directional pore microstructure for enhanced mechanical properties and biocompatibility 3D打印zno改性羟基磷灰石定向孔结构支架增强力学性能和生物相容性

IF 5.9 3区材料科学

FlatChem Pub Date : 2025-05-21 DOI: 10.1016/j.flatc.2025.100890

Xianglin Zhou , Wenya Zhou , Xiaolei Xie , Hongwei Chen , Mengli Li , Xu Zhen , Jing Ma , Zhiyang Lyu

{"title":"3D printing of ZnO-modified hydroxyapatite scaffolds with directional pore microstructure for enhanced mechanical properties and biocompatibility","authors":"Xianglin Zhou , Wenya Zhou , Xiaolei Xie , Hongwei Chen , Mengli Li , Xu Zhen , Jing Ma , Zhiyang Lyu","doi":"10.1016/j.flatc.2025.100890","DOIUrl":"10.1016/j.flatc.2025.100890","url":null,"abstract":"<div><div>Hydroxyapatite (HA) exhibits multifunctionality and wide applications in biological tissues such as vertebrate bones and teeth, due to facial element substitutions and chemical modifications of active surfaces in crystal structures with various inorganic or organic additives. It is a challenge to achieve biocompatible scaffolds that combine both high strength and toughness for the repair and regeneration of bone and tooth defects. In this study, we developed ZnO-modified hydroxyapatite 3D scaffolds with microscopic directional pore structures (∼20 μm) using a directional freezing-assisted direct-ink-writing (DIW) 3D printing technique. The directional pore microstructure significantly enhanced the mechanical properties compared to the non-directional scaffolds. Moreover, both experimental and molecular dynamics simulation results demonstrated that the incorporation of ZnO nanoparticles improved the sintering process, maintaining the directional pore microstructure while significantly increasing the mechanical strength. Notably, the coated hydroxyapatite scaffolds demonstrated excellent antimicrobial activity with ∼99 % antimicrobial resistance and biocompatibility with ∼89.96 % cell survival. This study presents an innovative approach for constructing directional porous hydroxyapatite scaffolds with multifunctionality and high mechanical properties, providing a promising foundation for advancements in dental restoration, implantable medical devices, and bone tissue engineering.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"52 ","pages":"Article 100890"},"PeriodicalIF":5.9,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144135081","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

Structural engineering of N/S co-doped hard carbon anodes for enhanced potassium storage performance 氮/硫共掺杂硬碳阳极增强储钾性能的结构工程研究

IF 5.9 3区材料科学

FlatChem Pub Date : 2025-05-21 DOI: 10.1016/j.flatc.2025.100889

Chen Zhang, Tao Wang, Jinjue Zeng, Xuebin Wang

{"title":"Structural engineering of N/S co-doped hard carbon anodes for enhanced potassium storage performance","authors":"Chen Zhang, Tao Wang, Jinjue Zeng, Xuebin Wang","doi":"10.1016/j.flatc.2025.100889","DOIUrl":"10.1016/j.flatc.2025.100889","url":null,"abstract":"<div><div>Potassium-ion batteries are an attractive replacement for lithium-ion batteries due to their abundance and economic viability. Nevertheless, its practical implementation is considerably obstructed by the inadequate electrochemical performance of carbonaceous anodes. A nitrogen/sulfur co-doped hard carbon (NSHC) material is synthesized <em>via</em> a straightforward pyrolysis process, employing phenolic resin and trithiocyanuric acid as the carbon and dopant precursors, respectively. Comprehensive structural analysis demonstrates that the dual-heteroatom co-doping effectively enlarges the interlayer distance and introduces substantial defects, both of which promote rapid potassium-ion diffusion and improve potassium-ion storage capability. Consequently, this optimized NSHC anode delivers exceptional electrochemical performance, including a capacity of 649.5 mAh g<sup>−1</sup> at 0.1 A g<sup>−1</sup> and a capacity of 100.1 mAh g<sup>−1</sup> at 10 A g<sup>−1</sup>, outperforming that of the undoped hard carbon (HC) counterpart. This work illuminates the structure-property relationship about heteroatom-doped carbon, providing a strategic framework for advanced PIB anode design.</div></div>","PeriodicalId":316,"journal":{"name":"FlatChem","volume":"52 ","pages":"Article 100889"},"PeriodicalIF":5.9,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144125254","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