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Construction of layered micro-/nano-structured MoNiCo-S cathode and broad bean shell derived carbon anode for hybrid supercapacitors. 混合超级电容器层状微纳结构MoNiCo-S阴极和蚕豆壳碳阳极的制备。
IF 9.4 1区 化学
Journal of Colloid and Interface Science Pub Date : 2025-04-15 Epub Date: 2025-01-13 DOI: 10.1016/j.jcis.2025.01.112
Chen Hao, Jizheng Tan, Zijun Lv, Mingjiang Jiang, Chenghao Ni, Yuru Shen, Xiaohong Wang
{"title":"Construction of layered micro-/nano-structured MoNiCo-S cathode and broad bean shell derived carbon anode for hybrid supercapacitors.","authors":"Chen Hao, Jizheng Tan, Zijun Lv, Mingjiang Jiang, Chenghao Ni, Yuru Shen, Xiaohong Wang","doi":"10.1016/j.jcis.2025.01.112","DOIUrl":"10.1016/j.jcis.2025.01.112","url":null,"abstract":"<p><p>Transition metal sulfides, despite their abundance of electrochemically active sites, often demonstrate inadequate rate performance and mechanical stability. The development of a multi-dimensional hierarchical architecture has proven to be an effective approach to address the limitations associated with sulfides. In the present study, MoNiCo-S nanorods featuring hierarchical micro-/nano-structures were successfully synthesized through a straightforward methodology that involved \"in situ growth-etching-vulcanization\". The one-dimensional nanostructure CoMoO<sub>4</sub> served as both the substrate and metal source for the in-situ growth of ZIF-67. Subsequently, Lewis acid was introduced to facilitate the formation of hydroxides, ultimately leading to the synthesis of sulfides via ion exchange with sulfur ions. Due to its rational design and element composition, MoNiCo-S exhibited excellent capacitance (3125.1 F/g at 1 A/g) and cycling stability (capacitance retention rate of 72.9 % over 5,000 cycles). In addition, the broad bean shell derived carbon (KBBC), prepared through a carbonization and activation process, demonstrated a specific capacitance of 295.0 F/g and a cyclic capacitance retention of 99.6 %. The assembled MoNiCo-S//KBBC asymmetric supercapacitor devices achieves a high energy density of 78.5 Wh kg<sup>-1</sup> at a power density of 1004.3 W kg<sup>-1</sup>. After 10,000 cycles, the device exhibited a capacitance retention rate of 107.9 %, indicating excellent cycling stability. This research contributes significantly to the advancement of sulfide materials in the context of performance optimization design.</p>","PeriodicalId":351,"journal":{"name":"Journal of Colloid and Interface Science","volume":"684 Pt 2","pages":"262-276"},"PeriodicalIF":9.4,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142997731","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Phytantriol phase behaviour in deep eutectic solvent-water mixtures. 植物三醇在深度共晶溶剂-水混合物中的相行为。
IF 9.4 1区 化学
Journal of Colloid and Interface Science Pub Date : 2025-04-15 Epub Date: 2025-01-09 DOI: 10.1016/j.jcis.2025.01.045
Saffron J Bryant, Tamar L Greaves, Gary Bryant
{"title":"Phytantriol phase behaviour in deep eutectic solvent-water mixtures.","authors":"Saffron J Bryant, Tamar L Greaves, Gary Bryant","doi":"10.1016/j.jcis.2025.01.045","DOIUrl":"10.1016/j.jcis.2025.01.045","url":null,"abstract":"<p><p>Deep eutectic solvents are highly tailorable non-aqueous solvents with potential applications ranging from energy catalysis to cryopreservation. Self-assembled lipid structures are already used in a variety of industries including cosmetics, drug delivery and as microreactors. However, most research into lipid self-assembly has been limited to aqueous solvents. This paper explores the self-assembly of a well-known lipid, phytantriol, in different deep eutectic solvents composed of choline chloride with urea, glycerol, or ethylene glycol, and one composed of betaine and glycerol. High-throughput small angle X-ray scattering was employed to examine self-assembly of this lipid in these deep eutectic solvents, and in mixtures with water from 25 to 66 °C. Choline chloride:urea and neat betain:glycerol supported complex phase formation including the Pn3m cubic phase, and an inverse hexagonal (H<sub>II</sub>) phase, while choline chloride:glycerol and choline chloride:ethylene glycol favoured amorphous or unstructured lipid assemblies. In all cases, water contents above 50 wt% favoured the formation of highly structured phases. These results demonstrate that deep eutectic solvents can support lipid assembly, but also that small changes to the solvent can lead to significant changes in lipid behaviour. This provides an avenue for solvent-controlled tailoring of lipid structures as well as a mechanism for targeted release of cargo, such as through simple addition of water to trigger a phase change. These results provide significant new insight into solvent-controlled lipid self-assembly with far-reaching applications.</p>","PeriodicalId":351,"journal":{"name":"Journal of Colloid and Interface Science","volume":"684 Pt 2","pages":"277-286"},"PeriodicalIF":9.4,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142997801","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Two-dimensional ZIF-L derived dual Fe/FeNx sites for synergistic efficient oxygen reduction in alkaline and acid media. 二维ZIF-L衍生的双Fe/FeNx位点在碱性和酸性介质中协同高效氧还原。
IF 9.4 1区 化学
Journal of Colloid and Interface Science Pub Date : 2025-04-15 Epub Date: 2025-01-13 DOI: 10.1016/j.jcis.2025.01.089
Jun-Fei Gu, Jichao Wang, Caixia Wang, Jin Li, Cheng Chen, Ni Zhang, Xiang-Ya Xu, Somboon Chaemchuen
{"title":"Two-dimensional ZIF-L derived dual Fe/FeN<sub>x</sub> sites for synergistic efficient oxygen reduction in alkaline and acid media.","authors":"Jun-Fei Gu, Jichao Wang, Caixia Wang, Jin Li, Cheng Chen, Ni Zhang, Xiang-Ya Xu, Somboon Chaemchuen","doi":"10.1016/j.jcis.2025.01.089","DOIUrl":"10.1016/j.jcis.2025.01.089","url":null,"abstract":"<p><p>Fe-N-C catalysts have emerged as the most promising alternatives to commercial Pt/C catalysts for oxygen reduction reaction (ORR) due to their cost-effectiveness and favorable activity. Herein, a dual-site Fe/FeN<sub>x</sub>-NC catalyst was synthesized via a green, in situ doping strategy using two-dimensional Fe-doped ZIF-L as a nitrogen-rich precursor. The catalyst integrated Fe nanoparticles (NPs) and FeN<sub>x</sub> sites anchored on carbon nanotubes, intertwined with nitrogen-doped porous carbon nanosheets, achieving a high active site density and graphitisation. Electrochemical tests revealed that the optimized Fe/FeN<sub>x</sub>-NC-1 exhibited significant ORR activity, with a half-wave potential of 0.92 V and 0.80 V for alkaline and acidic medium, respectively. Zn-air batteries employing Fe/FeN<sub>x</sub>-NC-1 delivered a peak power density of 168 mW·cm<sup>-2</sup> and a specific capacity of 790 mAh·g<sup>-1</sup>, outperforming those of Pt-based catalysts. Density functional theory calculations demonstrated a reduced free energy barrier for the rate-determining step (0.48 eV) compared to single-site Fe-N<sub>4</sub> models (0.79 eV). The synergy between Fe NPs and FeN<sub>x</sub> optimized ORR intermediate adsorption and facilitated charge/mass transfer. This study offers valuable insights for the development of advanced energy conversion systems.</p>","PeriodicalId":351,"journal":{"name":"Journal of Colloid and Interface Science","volume":"684 Pt 2","pages":"159-169"},"PeriodicalIF":9.4,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142997859","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Screening of single-atomic catalysts loaded on two-dimensional transition metal dichalcogenides for electrocatalytic oxygen reduction via high throughput ab initio calculations. 利用高通量从头计算筛选负载二维过渡金属二硫族化合物的电催化氧还原单原子催化剂。
IF 9.4 1区 化学
Journal of Colloid and Interface Science Pub Date : 2025-04-15 Epub Date: 2025-01-10 DOI: 10.1016/j.jcis.2025.01.060
Hao Sun, Liyao Gao, Yizhe Li, Qingzhen Xu, Yaping Li, Wen Liu
{"title":"Screening of single-atomic catalysts loaded on two-dimensional transition metal dichalcogenides for electrocatalytic oxygen reduction via high throughput ab initio calculations.","authors":"Hao Sun, Liyao Gao, Yizhe Li, Qingzhen Xu, Yaping Li, Wen Liu","doi":"10.1016/j.jcis.2025.01.060","DOIUrl":"10.1016/j.jcis.2025.01.060","url":null,"abstract":"<p><p>The design and screening of low cost and high efficiency oxygen reduction reaction (ORR) electrocatalysts is vital in the realms of fuel cells and metal-air batteries. Existing studies largely rely on the calculation of absorption free energy, a method established 20 years ago by Jens K. Nørskov. However, the study of electrocatalysts grounded solely on free energy calculation often lacks in-depth analysis, particularly overlooking the influence of solvent and electrode potential. In this regard, we here present a novel approach using constant-potential and ab initio molecular dynamics (AIMD) simulation to screen single-atom catalysts loaded on transition metal dichalcogenides (SA@TMDs) for ORR. An extensive investigation of 1584 SA@TMDs results in 20 high performing ORR catalysts with overpotential less than 0.33 V and high working stability. In addition, our study shows that the electrode potential has different effects on the adsorption energy of *OOH, *O and *OH, which leads to a reversal of the rate-determining step (RDS) of the ORR. This work presents not only credible, high-performance catalyst candidates for experimental exploration, but also significantly improves our understanding on the reaction mechanism of ORR under realistic reaction conditions.</p>","PeriodicalId":351,"journal":{"name":"Journal of Colloid and Interface Science","volume":"684 Pt 2","pages":"251-261"},"PeriodicalIF":9.4,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142997750","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Nanofibrous Ru/SnO2 heterostructure as robust bifunctional electrocatalyst for high-performance overall hydrazine splitting and Zn-hydrazine battery. 纳米纤维Ru/SnO2异质结构作为高性能整体肼分裂和锌-肼电池的坚固双功能电催化剂。
IF 9.4 1区 化学
Journal of Colloid and Interface Science Pub Date : 2025-04-15 Epub Date: 2025-01-11 DOI: 10.1016/j.jcis.2025.01.083
Jiaqi Xu, Mengxiao Zhong, Ruikai Qi, Meijiao Xu, Ce Wang, Xiaofeng Lu
{"title":"Nanofibrous Ru/SnO<sub>2</sub> heterostructure as robust bifunctional electrocatalyst for high-performance overall hydrazine splitting and Zn-hydrazine battery.","authors":"Jiaqi Xu, Mengxiao Zhong, Ruikai Qi, Meijiao Xu, Ce Wang, Xiaofeng Lu","doi":"10.1016/j.jcis.2025.01.083","DOIUrl":"10.1016/j.jcis.2025.01.083","url":null,"abstract":"<p><p>Water electrolysis represents a green and efficient strategy for hydrogen (H<sub>2</sub>) production. However, the four-electron transfer process involved in its anodic oxygen evolution reaction (OER) half-reaction restricts the H<sub>2</sub> generation rate. Employing hydrazine oxidation reaction (HzOR) as a substitute for OER in H<sub>2</sub> generation can dramatically reduce energy consumption. In this study, we have successfully fabricated a nanofibrous Ru/SnO<sub>2</sub> heterostructure that demonstrates exceptional performance in both hydrogen evolution reaction (HER) and HzOR. The obtained catalyst requires only a small overpotential of 39 mV for HER and an incredibly low potential of -0.076 V vs. reversible hydrogen electrode (RHE) for HzOR to generate the current density of 10 mA cm<sup>-2</sup>. Furthermore, the two-electrode overall hydrazine splitting (OHzS) cell operates at working voltages of 0.026 V and 0.292 V for the current densities of 10 mA cm<sup>-1</sup> and 100 mA cm<sup>-2</sup>, respectively, notably lower than the overall water splitting (OWS) process. Moreover, it delivers a H<sub>2</sub> yield rate of 0.40 mmol h<sup>-1</sup> at a voltage of 1.6 V, outperforming the OWS by 10 times. This study introduces a groundbreaking concept in the advancement of highly efficient bifunctional catalysts for HER and HzOR, carrying significant implications for tackling energy scarcity issues.</p>","PeriodicalId":351,"journal":{"name":"Journal of Colloid and Interface Science","volume":"684 Pt 2","pages":"43-51"},"PeriodicalIF":9.4,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142997790","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Reinforcing ion diffusion and controlling microcrack of nickel-rich cobalt-free single-crystalline cathodes via interfacial protection and bulk optimization. 通过界面保护和本体优化强化离子扩散控制富镍无钴单晶阴极微裂纹。
IF 9.4 1区 化学
Journal of Colloid and Interface Science Pub Date : 2025-04-15 Epub Date: 2025-01-10 DOI: 10.1016/j.jcis.2025.01.079
Chao Zheng, Zhiming Xiao, Keyi Xian, Heng Wen, Na Lu, Xinyou He, Long Ye, Kejie Du, Bao Zhang, Xing Ou, Chunhui Wang
{"title":"Reinforcing ion diffusion and controlling microcrack of nickel-rich cobalt-free single-crystalline cathodes via interfacial protection and bulk optimization.","authors":"Chao Zheng, Zhiming Xiao, Keyi Xian, Heng Wen, Na Lu, Xinyou He, Long Ye, Kejie Du, Bao Zhang, Xing Ou, Chunhui Wang","doi":"10.1016/j.jcis.2025.01.079","DOIUrl":"10.1016/j.jcis.2025.01.079","url":null,"abstract":"<p><p>Nickel-rich cobalt-free layered oxide cathode with Ni contents no fewer than 90 % has received extensive attention in the field of lithium-ion batteries due to its excellent specific capacity and low cost, but serious capacity degeneration induced by structural deterioration and interfacial instability greatly hamper their further development. Herein, the Sb-modified LiNi<sub>0.9</sub>Mn<sub>0.1</sub>O<sub>2</sub> materials from the interface to interior have been designed and fabricated to overcome the above issues. On the one hand, the introduction of Sb-ion in interior of grains can generate Sb-O chemical bond with high dissociation energy, which contributes to reinforce the chemical and structural stability. Meanwhile, the existence of Sb-ions can restrain the harmful H2-H3 phase transformation and expand interlayer spacing, thereof enabling to weaken the mechanical stress and enhance ion diffusion rate. On the other hand, the surficial modification resulted by the Sb-based materials can effectively suppress the noxious interfacial reaction, which is conducive to improving the cycling stability. As expected, the capacity retention rate of NM-Sb materials prepared by this optimized design in this work reached 89.5 % after 200 cycles at 1 C. Thus, the constructed double-modification is essential for obtaining robust framework and enhancing interfacial stability for high-performance nickel-rich cobalt-free lithium-ion battery cathode materials.</p>","PeriodicalId":351,"journal":{"name":"Journal of Colloid and Interface Science","volume":"684 Pt 2","pages":"138-147"},"PeriodicalIF":9.4,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142997810","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synergistic spatial separation effect of internal electric field in ALD-generated BiFeO3/CuO@Co Z-type heterojunction for enhanced photocatalytic water oxidation. ald生成的BiFeO3/CuO@Co z型异质结内部电场的协同空间分离效应增强光催化水氧化。
IF 9.4 1区 化学
Journal of Colloid and Interface Science Pub Date : 2025-04-15 Epub Date: 2025-01-10 DOI: 10.1016/j.jcis.2025.01.058
Huixin Tang, Zhongxin Song, Libo Deng, Lei Zhang, Qianling Zhang, Xiangzhong Ren, Yongliang Li
{"title":"Synergistic spatial separation effect of internal electric field in ALD-generated BiFeO<sub>3</sub>/CuO@Co Z-type heterojunction for enhanced photocatalytic water oxidation.","authors":"Huixin Tang, Zhongxin Song, Libo Deng, Lei Zhang, Qianling Zhang, Xiangzhong Ren, Yongliang Li","doi":"10.1016/j.jcis.2025.01.058","DOIUrl":"10.1016/j.jcis.2025.01.058","url":null,"abstract":"<p><p>Altering the electron distribution within a catalyst to manipulate internal charge migration pathways is an effective strategy for achieving high efficiency in carrier separation and migration, which is essential for the advancement of photocatalytic water oxidation technologies. We have employed atomic layer deposition (ALD) to construct a BiFeO<sub>3</sub>/CuO (BFO/CuO) heterojunction with a specific CuO thickness, resulting in a Z-type junction (BFO/CuO50) characterized by a robust internal electric field. This junction facilitates the spatial separation of charge carriers, thereby enhancing their migration efficiency. Moreover, we introduced cobalt-based co-catalysts onto the BFO/CuO50 surface, leading to the creation of reactive centers that enrich holes, thus crafting a three-dimensional composite with superior carrier excitation and separation capabilities. The optimized catalyst, denoted as BFO/CuO50@Co<sub>0.1%</sub>, demonstrated to produce oxygen at a rate of 1.53 mmol g<sup>-1</sup> h<sup>-1</sup> and remarkable stability. These findings provide the direction for research and design in the domain of photocatalytic oxygen evolution, offering a guidance for the development of complete water-splitting ferroelectric catalysts which enhance the generation and separation of photo-driven charge carriers.</p>","PeriodicalId":351,"journal":{"name":"Journal of Colloid and Interface Science","volume":"684 Pt 2","pages":"73-83"},"PeriodicalIF":9.4,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142997844","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Quantitative analysis of particle behavior constituting multiple coherent structures in liquid bridges. 液体桥中构成多重相干结构的粒子行为的定量分析。
IF 9.4 1区 化学
Journal of Colloid and Interface Science Pub Date : 2025-04-15 Epub Date: 2025-01-09 DOI: 10.1016/j.jcis.2024.12.168
Shin Noguchi, Ichiro Ueno
{"title":"Quantitative analysis of particle behavior constituting multiple coherent structures in liquid bridges.","authors":"Shin Noguchi, Ichiro Ueno","doi":"10.1016/j.jcis.2024.12.168","DOIUrl":"10.1016/j.jcis.2024.12.168","url":null,"abstract":"<p><strong>Hypothesis: </strong>Coherent structures by low-Stokes-number particles are induced within a closed flow, in which ordered flow regions known as Kolmogorov-Arnold-Moser (KAM) tori emerge. A variety of structures with different spatial characteristics has been predicted by varying the Stokes number, whereas the coexistence of structures in flow suspending various types of particles has not been hitherto demonstrated.</p><p><strong>Experiments: </strong>Half-zone liquid bridges of O () are prepared as a closed system to induce thermocapillary-driven time-dependent flow under normal gravity conditions. By suspending single or multiple types of particles of O () in diameter, we track the particle trajectories with two synchronized high-speed cameras and count the particles forming coherent structures.</p><p><strong>Findings: </strong>The coexistence of various coherent structures is unveiled in systems where particle groups of different diameters are simultaneously suspended. We demonstrate the constitution of multiple coherent structures in the reference frame rotating with traveling wave: Some structures are dominated by a single type of particles, whereas some others are composed by various type of particles. Through a quantitative evaluation of the number of particles forming each manifested coherent structure, \"the attractivity\" of structures is discussed.</p>","PeriodicalId":351,"journal":{"name":"Journal of Colloid and Interface Science","volume":"684 Pt 2","pages":"29-42"},"PeriodicalIF":9.4,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142997803","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Understanding drug solubilization in intestinal mixed micelles through molecular dynamics simulations. 通过分子动力学模拟了解药物在肠道混合胶束中的溶解作用。
IF 9.4 1区 化学
Journal of Colloid and Interface Science Pub Date : 2025-04-15 Epub Date: 2025-01-13 DOI: 10.1016/j.jcis.2025.01.088
Fatmegyul Mustan, Nikola Genchev, Liliya Vinarova, Jan Bevernage, Christophe Tistaert, Anela Ivanova, Slavka Tcholakova, Zahari Vinarov
{"title":"Understanding drug solubilization in intestinal mixed micelles through molecular dynamics simulations.","authors":"Fatmegyul Mustan, Nikola Genchev, Liliya Vinarova, Jan Bevernage, Christophe Tistaert, Anela Ivanova, Slavka Tcholakova, Zahari Vinarov","doi":"10.1016/j.jcis.2025.01.088","DOIUrl":"10.1016/j.jcis.2025.01.088","url":null,"abstract":"<p><strong>Hypothesis: </strong>Solubilization is a fundamental process that underpins various technologies in the pharmaceutical and chemical industry. However, knowledge of the location, orientation and interactions of solubilized molecules in the micelles is still limited. We expect all-atom molecular dynamics simulations to improve the molecular-level understanding of solubilization and to enable its in silico prediction.</p><p><strong>Methods: </strong>The solubilization of six drugs in intestinal mixed micelles composed of taurocholate and dioleoyl phosphatidylcholine was simulated by molecular dynamics in explicit water and measured experimentally by liquid chromatography. The location and orientation of the solubilized drugs were visualized by cumulative radial distribution functions and interactions were characterized by radial distribution function ratios and hydrogen bonding.</p><p><strong>Findings: </strong>A new simulation-derived parameter was defined, which accounts for drug-micelle and drug-water interactions and correlates (R<sup>2</sup> = 0.83) with the experimentally measured solubilization. Lipophilicity was found to govern the location of all drugs in the micelle (hydrophobic core, palisade layer or on the surface), while hydrogen bonding was crucial for orientation and solubilization of two of the molecules. The study demonstrates that explicit, hydrogen bond-forming water molecules are vital for accurate prediction of solubilization and provides a comprehensive framework for quantitative studies of drug location and orientation within the micelles.</p>","PeriodicalId":351,"journal":{"name":"Journal of Colloid and Interface Science","volume":"684 Pt 2","pages":"225-234"},"PeriodicalIF":9.4,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142997862","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Modulating the structure of O3-type NaNi1/3Fe1/3Mn1/3O2 for high-performance sodium-ion batteries via Na2MoO4 reactive wetting coating combined with Mo doping and interface reconstruction. Na2MoO4反应性润湿涂层结合Mo掺杂和界面重构对高性能钠离子电池中o3型NaNi1/3Fe1/3Mn1/3O2结构的调控
IF 9.4 1区 化学
Journal of Colloid and Interface Science Pub Date : 2025-04-15 Epub Date: 2025-01-13 DOI: 10.1016/j.jcis.2025.01.087
Miaoyan Song, Lin Xu, Kemeng Wang, Guohu Chen, Zhaohong Tang, Kaiwen Zhou, Wenwei Wu, Xuehang Wu
{"title":"Modulating the structure of O3-type NaNi<sub>1/3</sub>Fe<sub>1/3</sub>Mn<sub>1/3</sub>O<sub>2</sub> for high-performance sodium-ion batteries via Na<sub>2</sub>MoO<sub>4</sub> reactive wetting coating combined with Mo doping and interface reconstruction.","authors":"Miaoyan Song, Lin Xu, Kemeng Wang, Guohu Chen, Zhaohong Tang, Kaiwen Zhou, Wenwei Wu, Xuehang Wu","doi":"10.1016/j.jcis.2025.01.087","DOIUrl":"10.1016/j.jcis.2025.01.087","url":null,"abstract":"<p><p>O3-type NaNi<sub>1/3</sub>Fe<sub>1/3</sub>Mn<sub>1/3</sub>O<sub>2</sub> (NFM) is considered as a promising cathode material for sodium-ion batteries (SIBs) due to its high theoretical energy density and low production cost. However, the applications of NFM are restricted owing to detrimental interfacial side reactions and phase evolution during cycling. Herein, a three-in-one modification strategy, including Na<sub>2</sub>MoO<sub>4</sub> coating, surface reconstruction from layered to spinel phase, and Mo<sup>6+</sup> doping, is proposed to design NFM. A uniform and tight Na<sub>2</sub>MoO<sub>4</sub> coating layer formed via reactive wetting mechanism can effectively inhibit the unfavorable side reactions between cathode and electrolyte. The formation of nanoscale spinel layer can anchor the interior layered structure, leading to a decrease in volume change during the sodiation/desodiation process. The incorporation of Mo<sup>6+</sup> with a high valence state and strong MoO bonds into the O3 phase promotes the expansion of transition-metal layer spacing and enhances the structural stability. As a result, tri-modified NFM exhibits superior cycling stability with a capacity retention of 85.20 % after 300 cycles at 100 mA g<sup>-1</sup> and rate performance with a discharge capacity of 56.9 mAh/g at 2000 mA g<sup>-1</sup>, outperforming those of pristine NFM (61.76 % and 39.4 mAh/g). This synergistic modification approach provides a new avenue to improve the performance of layered-oxide cathode materials for SIBs.</p>","PeriodicalId":351,"journal":{"name":"Journal of Colloid and Interface Science","volume":"684 Pt 2","pages":"148-158"},"PeriodicalIF":9.4,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142997789","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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