Colloids and Surfaces A: Physicochemical and Engineering Aspects最新文献

{"title":"A first principles study of BiSb monolayer: A novel gas sensor for robotic applications","authors":"Hongxiang Xue ,&nbsp;Hao Sun ,&nbsp;Hang Xiao ,&nbsp;Pengkun Liu ,&nbsp;Fuchun Sun ,&nbsp;Zhongxue Gan","doi":"10.1016/j.colsurfa.2024.135852","DOIUrl":"10.1016/j.colsurfa.2024.135852","url":null,"abstract":"<div><div>This study, based on density functional theory (DFT) and non-equilibrium Green's functions, systematically analyzes the structural stability and adsorption behavior of gases (CO, CO₂, NH₃, Cl₂, and CH₄) on BiSb monolayers, aiming to provide a theoretical foundation for environmental sensors in post-earthquake disaster relief robots. The optimal structures, electron density difference (EDD), electron localization function (ELF), density of states (DOS), band gap, and other adsorption properties of the adsorption systems were examined to elucidate the interactions between gas molecules and the BiSb monolayer. Theoretical results indicate that the adsorption process is exothermic, characterized by negative adsorption energy. Furthermore, the analysis shows that BiSb monolayers exhibit high selectivity for gas adsorption, the adsorption strength follows the order: Cl₂ &gt; CO &gt; NH₃ &gt; CO₂ &gt; CH₄. Theoretically, BiSb monolayers hold promise for developing novel gas sensors and adsorbents, applicable to real-time monitoring, search, and rescue operations in post-earthquake scenarios for robotic applications.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"707 ","pages":"Article 135852"},"PeriodicalIF":4.9,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142745622","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crown-grafted loose nanofiltration membranes for the recovery of brine resources: Insights from molecular dynamics simulations","authors":"Mustapha Umar ,&nbsp;Abrar A. Elhussien ,&nbsp;Nadeem Baig ,&nbsp;Billel Salhi ,&nbsp;Sidra Nayer ,&nbsp;Ismail Abdulazeez","doi":"10.1016/j.colsurfa.2024.135849","DOIUrl":"10.1016/j.colsurfa.2024.135849","url":null,"abstract":"<div><div>The increasing demand for lithium, driven by its essential role in battery technology, has warranted the need for effective recovery methods. Loose nanofiltration membranes (LNFMs) have shown great promise as a technology for extracting lithium from sustainable sources like seawater and brine. This study utilizes molecular dynamics simulations to probe the effectiveness of crown-grafted LNFMs in selectively recovering lithium from desalination brine. Tetraethylene pentaamine-based polyamide membranes (TEPA) were constructed through crosslinking with trimesoyl chloride (TMC) and further modified by grafting with various crown moieties, including 12-crown-4, 15-crown-5, and 18-crown-6. The resulting membranes demonstrated high compactness, high surface area, and significant solvent-accessible volumes. The pristine TEPA membrane showed high permeance for monovalent cations, while there were significant interactions with Na⁺ and K⁺ ions on the 12-crown-4 grafted membrane, facilitating the transport of Li⁺ ions, in consistent with reported experimental findings. When exposed to binary mixtures of Li⁺/Na⁺, Li⁺/K⁺, Li⁺/Mg²⁺, and Li⁺/Ca²⁺, the diffusion barrier for Li⁺ ion was lowered by the polyether heteroatoms in the 12-crown-4 grafted membrane, which continuously screened the competing ions. Herein, we highlight the inherent prospects of crown ethers in the development of advanced loose nanofiltration membranes specifically designed for targeted ion recovery, offering a pathway for further exploration.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"707 ","pages":"Article 135849"},"PeriodicalIF":4.9,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142745618","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring the catalytic, bactericidal, and anticancer potential of Ag0, Au0, and Ag0@Au0 nanoparticles: A comparative study","authors":"Adamu Mamman ,&nbsp;Preeti Jain ,&nbsp;Vivek Srivastava","doi":"10.1016/j.colsurfa.2024.135855","DOIUrl":"10.1016/j.colsurfa.2024.135855","url":null,"abstract":"<div><div>Societies still struggle with the pressing need to obtain novel, non-toxic, efficacious, and sustainable nanoparticles endowed with catalytic and biomedical potential. In light of this, we used the historically significant medicinal plant (<em>Combretum glutinosum</em>) to synthesize AgNPs, AuNPs, and their corresponding Ag⁰-Au⁰ alloy (Ag@Au). UV-Vis confirmed the syntheses by exposing their surface plasmon resonance peaks at 406 nm (<em>Cg.</em>AgNPs), 546 nm (<em>Cg.</em>AuNPs), and 516 nm (<em>Cg.</em>Ag@AuNPs). The biomolecules that mediated the synthesis were identified through phytochemical screening and confirmed by FTIR. FESEM, SEM, and TEM unveiled their morphologies as spherical for <em>Cg.</em>AgNPs, and <em>Cg.</em>Ag@AuNPs, whereas <em>Cg.</em>AuNPs showed multiple morphologies. DLS unveiled non-uniform size distributions with a mean value of 27.86 nm for <em>Cg.</em>AgNPs and 45.2 nm for <em>Cg.</em>AuNPs and EDX probed their elemental constituents, while their average crystallite sizes, lattices constant, interplanar distances, and other parameters were determined by PXRD analysis. The synthesized nanoparticles exhibited extra stability and remarkable catalytic action in the conversion of the substrate (4-nitrophenol) to the product (4-aminophenol). The catalytic rate was calculated for each sample and found to be 0.126±0.0021 (<em>Cg.</em>AgNPs), 0.1044±0.00271 (<em>Cg.</em>AuNPs), and 0.0809±0.00145 (<em>Cg.</em>Ag@AuNPs), and catalytic efficiency of 91.12 %, 80.05 %, and 90.87 %, respectively. The robust catalytic action is a result of high surface area which was found to be 105,984.96 m²/Kg and 44,693.46 m²/Kg for <em>Cg</em>.AgNPs, 61,820 m²/Kg and 10,530 m²/Kg for <em>Cg.</em>AuNPs, 73,850 m²/Kg and 19,830 m²/Kg for <em>Cg.</em>Ag@AuNPs, as calculated from the generated PXRD and TEM data, respectively. These nanoparticles are also bactericidal with minimum inhibition concentrations of 50 µg over <em>Pseudomonas aeruginosa</em> and <em>Staphylococcus aureus</em>. Additionally, they exhibited a cytotoxic effect against cancer cells of the lungs (A549), with 74.1, 63.7, and 48.7 μg per ml as the IC₅₀ values for Cg.AgNPs, Cg.AuNPs, and Cg.Ag@AuNPs, respectively. The outcomes of this study suggest that the green synthesized nanoparticles could be used as nanocatalysts that can potentially degrade 4-nitrophenol, and other related organic contaminants, and at the same time bactericidal against pathogenic microbes present in contaminated water bodies, and cytotoxic to cancer cell lines especially A549.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"707 ","pages":"Article 135855"},"PeriodicalIF":4.9,"publicationDate":"2024-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143098887","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electrochemically induced release of a model dye from a pH-sensitive and electroactive microgel monolayer attached to an electrode surface","authors":"Kamil Marcisz ,&nbsp;Paulina Gwardys ,&nbsp;Damian Jagleniec ,&nbsp;Jan Romanski ,&nbsp;Marcin Karbarz","doi":"10.1016/j.colsurfa.2024.135839","DOIUrl":"10.1016/j.colsurfa.2024.135839","url":null,"abstract":"<div><div>We present a novel electrochemically-induced release system featuring a pH-responsive and electroactive microgel monolayer specifically designed to enhance drug delivery mechanisms. This microgel, synthesized from acrylic acid and a ferrocene derivative, was formed on a conductive electrode surface, providing a robust platform for controlled release applications. The physical and chemical properties of the microgel were meticulously characterized using dynamic light scattering (DLS), transmission electron microscopy (TEM), energy-dispersive X-ray spectroscopy (EDS), nuclear magnetic resonance (NMR), and electrochemical techniques. The microgel particles modified the electrode surface by forming a monolayer through interactions between the sulfur present in the crosslinking agent and the gold surface of the electrode. Cyclic voltammetry was used to analyze the properties of the modified electrode, and the morphology of the monolayer was confirmed by scanning electron microscopy (SEM). Notably, we demonstrated that the incorporation of positively charged crystal violet (CV) dye molecules was facilitated through electrostatic interactions with the negatively charged carboxylic groups of the microgel, resulting in effective dye retention. Our investigation revealed that the electrochemical oxidation of the ferrocene groups significantly weakens the interactions between the crystal violet (CV) dye and the polymer chains within the microgel network, facilitating controlled dye release. The release process was successfully monitored using quartz crystal microbalance with dissipation monitoring (QCM-D), confirming the system's potential for innovative drug delivery platforms and implant construction.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"707 ","pages":"Article 135839"},"PeriodicalIF":4.9,"publicationDate":"2024-11-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142745032","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structure, properties and reaction mechanism of formaldehyde-free melamine-urea-glyoxal co-polycondensation resin","authors":"Shijuan Xu ,&nbsp;Zhi Li ,&nbsp;Xin Jiang ,&nbsp;Jun Zhang ,&nbsp;Yan Xia ,&nbsp;Hong Lei ,&nbsp;Guanben Du ,&nbsp;Shuduan Deng","doi":"10.1016/j.colsurfa.2024.135833","DOIUrl":"10.1016/j.colsurfa.2024.135833","url":null,"abstract":"<div><div>To reduce the harmful effects of free formaldehyde released from wood-based panel on human health and the environment, in this study, melamine-urea-glyoxal (MUG) resin was synthesized by using low-toxicity and biodegradable glyoxal instead of formaldehyde. It provides a comprehensive discussion on the structures, reaction mechanisms and properties of MUG resins with different molar ratios were compared and analyzed. FT-IR, ¹³C NMR, and XPS confirmed the co-polycondensation reaction between M, U, and G. However, with the change of raw material ratios, the structures of the MUG resins were less affected, the properties of the MUG resins were obviously different. When the molar ratio is R = n(M): n(U): n(G) = 0.16:0.30:1.0, thermal analysis showed that MUG plywood had better thermal stability. Evaluation of the gluing properties revealed that the dry and wet strengths of MUG adhesive bonded plywood reached 1.21 MPa and 0.91 MPa, respectively. In contrast to reported glyoxal-related wood adhesives, the MUG adhesive displayed much higher bonding strength, vastly superior water resistance. This study provides a new green pathway for the development of new urea formaldehyde adhesives, which helps to enhance their potential application value in the wood industry.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"707 ","pages":"Article 135833"},"PeriodicalIF":4.9,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142719588","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Theoretical models from experiments on particle population in convective arrays","authors":"Imtiaz Ahmad","doi":"10.1016/j.colsurfa.2024.135827","DOIUrl":"10.1016/j.colsurfa.2024.135827","url":null,"abstract":"<div><div>Studying suspensions of gold nanorods has provided valuable knowledge on variations in concentration and how nanoparticles behave. Analysis of UV–visible spectra has shown changes in both longitudinal and transverse peaks, indicating a reduction in nanoparticle absorption peaks as the nanoparticle concentration decreases in suspension. Furthermore, changes in droplet contact angles have elucidated a direct correlation between nanoparticle density and droplet dynamics, shedding light on the intricate interplay between concentration reduction and droplet behavior. Investigations into cetyltrimethylammonium bromide (CTAB-coated) gold nanorods have unraveled the complexities of depletion, electrostatic, and Van der Waals forces, offering valuable knowledge on the self-assembly mechanisms governing these nanomaterials. The examination of interactions within coffee stain rings has underscored the crucial role of nanoparticle density in nanostructure arrangements, influencing deposition patterns and contributing to a deeper understanding of volume fraction evolution in nanostructured systems. By establishing a quantitative framework for interpreting energy parameters and observing optimal fitting agreements with experimental data, this research provides a solid foundation for future endeavors aimed at elucidating nanomaterial behavior in suspended systems. This comprehensive overview lays the groundwork for tailored manipulation of gold nanorod properties, emphasizing the essential relationship between density and contact angle in shaping wetting phenomena and surface engineering practices.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"707 ","pages":"Article 135827"},"PeriodicalIF":4.9,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142745619","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Low lattice thermal conductivity induced by antibonding sp-hybridization in Sb2Sn2Te6 monolayer with high thermoelectric performance: A First-principles calculation","authors":"Shuwei Tang ,&nbsp;Tuo Zheng ,&nbsp;Da Wan ,&nbsp;Xiaodong Li ,&nbsp;Tengyue Yan ,&nbsp;Wanrong Guo ,&nbsp;Hao Wang ,&nbsp;Xiuling Qi ,&nbsp;Shulin Bai","doi":"10.1016/j.colsurfa.2024.135845","DOIUrl":"10.1016/j.colsurfa.2024.135845","url":null,"abstract":"<div><div>Utilizing first-principles calculations and Boltzmann transport theory, the crystal structure, thermal and electronic transport, and thermoelectric (TE) properties of the Sb₂Sn₂Te₆ monolayer are evaluated in the current work. The Sb₂Sn₂Te₆ monolayer is an indirect band gap semiconductor with a band gap of 0.81 eV using the Heyd-Scuseria-Ernzerhof (HSE06) functional in combination with the spin-orbital coupling (SOC) effect. The antibonding states formed by the hybridization of Sb <em>s</em> orbital with Te <em>p</em> orbital near the Fermi level weaken the bonding strength of the Sb-Te bond, leading to significant anharmonicity and low group velocity. Thus, a low lattice thermal conductivity of 2.77 W/m K is achieved for the Sb₂Sn₂Te₆ monolayer at 300 K. The band convergence and multivalley characteristics in the electronic band structure give birth to the enhancements of Seebeck coefficients and carrier mobilities, resulting in a substantial power factor of 76.69 μW/mK² at 300 K under the carrier concentration of 3.20×10²⁰ cm⁻³. An optimal figure of merit (<em>ZT</em>) of 2.37 at 900 K for the Sb₂Sn₂Te₆ monolayer is obtained under the carrier concentration of 2.42×10²⁰ cm⁻³. The present work not only provides fundamental insights into the correlation between the antibonding state, chemical bond and lattice thermal conductivity in Sb₂Sn₂Te₆ monolayer, but also elaborates on the promising prospect of the Sb₂Sn₂Te₆ monolayer in the TE application with high conversion efficiency.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"707 ","pages":"Article 135845"},"PeriodicalIF":4.9,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142745620","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Breakdown mechanism and application of high frequency pulsed electric field-demulsifier combination on water-in-oil emulsion","authors":"Tao Liu ,&nbsp;Bauyrzhan Sarsenbekuly ,&nbsp;Wanli Kang","doi":"10.1016/j.colsurfa.2024.135846","DOIUrl":"10.1016/j.colsurfa.2024.135846","url":null,"abstract":"<div><div>High-frequency pulse electric dehydration technology gradually replaced AC (alternating current) and DC (direct current) dehydration because of its technical advantages such as low energy consumption and no electric field collapse. In this paper, a high frequency pulsed electric field-demulsifier combined dehydration technology was proposed. The dehydration performance of high frequency pulsed electric field and the demulsification of high frequency pulsed electric field-demulsifier combined action were analyzed. The effects of pulse amplitude, pulse width ratio, pulse frequency and dehydration time on the dehydration rate of simulated emulsion under high frequency pulsed electric field were discussed, and the optimal electric dehydration parameters were selected. The results show that for the simulated FY crude oil emulsion with a water content of 25 %, the optimal dehydration conditions are pulse amplitude of 1320 V, frequency of 3.86 kHz, pulse width ratio of 75 %, demulsifier AR919 concentration of 60 mg/L, dehydration temperature of 55 °C, and dehydration time of 10 min. Through the study of microscopic water droplet breakdown, the breakdown mechanism of pulsed electric field was revealed: Accumulation by electrophoresis, Dipole coalescence, Accumulation by oscillating. The demulsifier reduced the optimal pulse frequency and pulse width ratio of the pulsed electric field to the demulsification and dehydration of the emulsion, but had no effect on the optimal pulse amplitude. At the same time, the advantages of high frequency pulse electric demulsification in saving energy were calculated. The results show that the dehydration performance of high frequency pulse electric field is much higher than that of AC and DC electric field, and the energy consumption is saved by more than 90 %. The field application also achieved good results.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"707 ","pages":"Article 135846"},"PeriodicalIF":4.9,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720246","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Ultrafast degradation of Cu(II)-EDTA by peroxymonosulfate activated with polyoxometalate clusters intercalated layered double hydroxides: Simultaneous decomplexation and resourcelization","authors":"Jue Wang ,&nbsp;Wenfang Shi ,&nbsp;Wenqi Zhang ,&nbsp;Hanxuan Zeng ,&nbsp;Jing Deng ,&nbsp;Haojie Zhang","doi":"10.1016/j.colsurfa.2024.135835","DOIUrl":"10.1016/j.colsurfa.2024.135835","url":null,"abstract":"<div><div>Technologies used to handle metal pollution are often ineffective for complexed metals, which have refractory biodegradability, high solubility, and strong mobility, posing significant threats to the ecological environment. This work proposed a novel catalytic system for the proper disposal of Cu(II)-EDTA pollution. Polyoxometalate cluster intercalated CaFe layered double hydroxide (LDH-CoPW) prepared through a mild and convenience method was applied to activate peroxymonosulfate (PMS) for the degradation of Cu(II)-EDTA and the simultaneous immobilization of the released Cu(II). Compared to direct waste or complex regeneration of catalysts, the application of used LDH-CoPW in clean energy production was proposed to further reduce carbon emissions. Under the combination of 0.1 g/L of LDH CoPW and 0.1 mM of PMS, nearly 100 % of Cu(II)-EDTA was removed within 3 min of reaction time, and 49.6 % of Cu(II) was adsorbed within 60 min of reaction time. The second-order reaction kinetic constants of Co(IV) = O with various probes were confirmed by competition kinetics method. Based on this, Co(IV) = O was identified as the dominant RSs using a scientific probe-based kinetic model. Furthermore, CaFe-LDH did not directly activate PMS but ensured the reactivity of the catalytic system by promoting the redox cycle of cobalt species. Finally, due to the regulation of Cu on the electronic structure of the catalyst, the electrochemical performance of the used LDH-CoPW surpassed that of fresh LDH-CoPW and CaFe-LDH, showing great potential in clean energy production.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"707 ","pages":"Article 135835"},"PeriodicalIF":4.9,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720247","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Metallic bilayer Kagome borophene as a promising anode material for Li and post-Li ion batteries","authors":"Zishuang Cheng ,&nbsp;Heyun Gao ,&nbsp;Zai-Fu Jiang ,&nbsp;Xiaoming Zhang ,&nbsp;Guifeng Chen","doi":"10.1016/j.colsurfa.2024.135832","DOIUrl":"10.1016/j.colsurfa.2024.135832","url":null,"abstract":"<div><div>For future breakthroughs in alkali metal ion batteries, it is essential to explore new anode materials with high storage capacity. Recently, a novel two-dimensional material, bilayer Kagome borophene (BK-borophene), consisting of lightweight elemental boron and having excellent metal conductivity, has been proposed. Thus, the structure, stability, electronic and electrochemical properties of BK-borophene are investigated using first-principles calculations to examine its feasibility as an anode material. Our results show that a single Li/Na/K can stably adsorb on the BK-borophene surface with adsorption energy values of −0.46/-0.25/-0.69 eV. Besides, the low diffusion barrier values (0.55/0.30/0.15 eV) ensure that Li/Na/K can migrate rapidly on its surface, and the low open circuit voltage values are favorable for increasing the operating voltage of the assembled battery. Most importantly, BK-borophene shows high theoretical storage capacities of 826 mA h g⁻¹ for Li, 1377 mA h g⁻¹ for Na, and 275 mA h g⁻¹ for K, which is much more favorable than other reported anode materials. Not only that, BK-borophene also exhibits good cycling stability. The above-mentioned findings suggest that BK-borophene can be a promising and convincing anode material for alkali metal ion batteries.</div></div>","PeriodicalId":278,"journal":{"name":"Colloids and Surfaces A: Physicochemical and Engineering Aspects","volume":"707 ","pages":"Article 135832"},"PeriodicalIF":4.9,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142719556","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}