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The effects of medium and friction pair on the tribological behavior of Mo-doped DLC films 介质和摩擦副对掺钼 DLC 薄膜摩擦学行为的影响
IF 4.3 3区 材料科学
Diamond and Related Materials Pub Date : 2024-08-05 DOI: 10.1016/j.diamond.2024.111464
{"title":"The effects of medium and friction pair on the tribological behavior of Mo-doped DLC films","authors":"","doi":"10.1016/j.diamond.2024.111464","DOIUrl":"10.1016/j.diamond.2024.111464","url":null,"abstract":"<div><p>Diamond-like carbon (DLC) films are widely used to improve the tribological properties of key components in internal combustion engines. However, their performance can be significantly affected by the service environment, which may impact engine reliability. This study investigates the impact of various media and friction pairs on the tribological behavior of molybdenum-doped DLC (Mo-DLC) films. The results demonstrate that Mo-DLC films exhibit excellent tribological properties across different media, showcasing their adaptability to various conditions. The lubrication mechanism varies with media viscosity: in methanol, Mo-DLC films operate under boundary lubrication conditions, leading to a relatively high wear rate of approximately 5.2 × 10<sup>−8</sup> mm<sup>3</sup>/N·m. Conversely, in diesel and polyalphaolefin-based oil (PAO), where fluid dynamic lubrication occurs, wear rates are significantly lower, at 4.4 × 10<sup>−8</sup> mm<sup>3</sup>/N·m and 3.1 × 10<sup>−8</sup> mm<sup>3</sup>/N·m, respectively. In addition, the friction pair significantly influences the tribological performance of the Mo-DLC film. When paired with D-GCr15 in methanol, Mo-DLC films exhibit a low friction coefficient of 0.09 and a wear rate of 1.6 × 10<sup>−8</sup> mm<sup>3</sup>/N·m, respectively. However, when coupled with N-GCr15, the increased surface roughness extends the running-in period and raises the friction coefficient in methanol. These findings offer valuable theoretical insights and practical guidance for optimizing DLC films in internal combustion engines.</p></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141929758","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
Interfacial microstructure and mechanical properties of CBN brazed in a continuous tunnel furnace with low-temperature Sn-Cu-Ti filler alloy 在连续隧道炉中用低温锡-铜-钛填充合金钎焊 CBN 的界面微观结构和力学性能
IF 4.3 3区 材料科学
Diamond and Related Materials Pub Date : 2024-08-05 DOI: 10.1016/j.diamond.2024.111465
{"title":"Interfacial microstructure and mechanical properties of CBN brazed in a continuous tunnel furnace with low-temperature Sn-Cu-Ti filler alloy","authors":"","doi":"10.1016/j.diamond.2024.111465","DOIUrl":"10.1016/j.diamond.2024.111465","url":null,"abstract":"<div><p>Currently, the most common process for manufacturing brazed cubic boron nitride (CBN) tools is vacuum brazing using Cu-based active filler alloys. However, the high brazing temperature of Cu-based alloys and the long heating time in a vacuum furnace inevitably cause severe thermal damage, thereby compromising the mechanical properties of the brazed CBN abrasives. In this study, CBN abrasives were brazed using low-temperature Sn-Cu-Ti filler alloys in a continuous tunnel furnace. The final contact angles of the Sn-Cu-Ti filler alloys on the surfaces of the brazed CBN abrasives were determined at 650 °C. When the Ti content in the alloy was 4 %, the final contact angle was 37.2° and the CBN maintained a good exposure height and achieved a firm holding force. The interfacial microstructure was analysed using scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), and X-ray diffraction (XRD). It was found that a layer of needle-like compounds, primarily comprising TiB<sub>2</sub> and TiN, with an approximate thickness of 5 μm, was formed at the interface, indicating the formation of a chemical–metallurgical bond between the Sn-Cu-Ti alloy and CBN abrasive. The residual stresses and mechanical properties of brazed CBN abrasives with Sn-Cu-Ti and traditional Cu-based alloys were measured and compared. The results showed that compared to the brazed CBN with the Cu-based alloy, the average residual stress of the brazed CBN with the Sn-Cu-Ti alloy was reduced by 25.2 %, while the compressive strength and impact toughness increased by 25.3 % and 13.8 %, respectively. The experimental results provide new insights into reducing thermal damage to CBN for improving the processing performance of brazed CBN tools.</p></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141979882","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
Spectroscopic analysis of pulsed-mode plasma with argon addition for diamond growth 用于金刚石生长的加氩脉冲模式等离子体光谱分析
IF 4.3 3区 材料科学
Diamond and Related Materials Pub Date : 2024-08-05 DOI: 10.1016/j.diamond.2024.111475
{"title":"Spectroscopic analysis of pulsed-mode plasma with argon addition for diamond growth","authors":"","doi":"10.1016/j.diamond.2024.111475","DOIUrl":"10.1016/j.diamond.2024.111475","url":null,"abstract":"<div><p>The advancement of high-speed growth technology for large-scale single-crystal diamonds is desired. In the widely used microwave plasma chemical vapor deposition method, the gas temperature in the plasma atmosphere significantly contributes to the generation of reactive radicals and enhancement of crystal growth. However, the impact of electron-dominated reactions in the plasma on the crystal growth remains unclear. In this study, we actively controlled the plasma environment by adding argon gas and adopting microwave pulse modulation to generate the plasma. We estimated the gas temperature and electron density of the plasma using optical emission spectroscopy. Our results implied that an increase in gas temperature alone hardly explained the enhancement of the growth rate by the argon addition or pulse modulation. In addition to the increase in the electron density due to the argon addition and pulse modulation, gas-phase chemical reaction calculations showed that the radical production enhancement became remarkable under an electron density higher than a threshold (10<sup>17</sup> m<sup>−3</sup>). Therefore, the enhancement of the growth rate mentioned above may be attributed to electron-dominated reactions in the discharge region. These findings suggest that increasing the electron density can further improve the growth rate and potentially enable diamond synthesis at lower temperatures than traditional methods.</p></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141929788","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
Study of dual osmium and boron co-doped SWCNTs for reversible hydrogen storage 用于可逆储氢的双锇和硼共掺杂 SWCNT 的研究
IF 4.3 3区 材料科学
Diamond and Related Materials Pub Date : 2024-08-05 DOI: 10.1016/j.diamond.2024.111470
{"title":"Study of dual osmium and boron co-doped SWCNTs for reversible hydrogen storage","authors":"","doi":"10.1016/j.diamond.2024.111470","DOIUrl":"10.1016/j.diamond.2024.111470","url":null,"abstract":"<div><p>The dual osmium/boron doped/co-doped armchair single walled carbon nanotubes (SWCNTs) have been explored for hydrogen storage applications via ab-initio method. We thoroughly screen dual osmium/boron doping at two different opposite positions in SWCNTs and analyze bond distances, binding energy, band gaps, electrophilicity, density of states, adsorption energies, adsorption enthalpy, Gibbs free energy and storage capacity. The results summit Osmium doped CNTs as hopeful nominees for hydrogen storage applications. The findings indicates that Osmium atoms doping in opposite sides of CNT along with boron atoms at ortho position (2Os-2BCNT) show 1.95 wt% gravimetric hydrogen storage capacity at 298.15 Kelvin temperature and 1 atm pressure. Furthermore, the feasibility of doped SWCNTs have been explored for storage applications by performing average Van't Hoff desorption temperature calculations and molecular dynamics simulations for 2Os-2BCNT at maximum desorption temperature and 1 atm pressure.</p></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141929789","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
Improvement in electrocatalytic behavior of hydrothermally prepared SrBi2O4 with g-CN toward OER activity 水热法制备的 SrBi2O4 与 g-CN 在 OER 活性方面的电催化性能改善
IF 4.3 3区 材料科学
Diamond and Related Materials Pub Date : 2024-08-03 DOI: 10.1016/j.diamond.2024.111466
{"title":"Improvement in electrocatalytic behavior of hydrothermally prepared SrBi2O4 with g-CN toward OER activity","authors":"","doi":"10.1016/j.diamond.2024.111466","DOIUrl":"10.1016/j.diamond.2024.111466","url":null,"abstract":"<div><p>The depletion of fossil fuel reservoirs has led to a serious concern related to the energy industry, with by-products generated from their combustion harming the environment. Hence, it is crucial to find an alternative to fossil fuels that has large reserves. The spinel is an efficient class that can provide reliable source of fuel by coupling with graphitic carbon nitride (g-CN). Herein, we hydrothermally developed the non-transition metal-based spinel with g-CN composite for oxygen evolution reaction (OER) activity. The resulting samples were thoroughly characterized using various analytical techniques. All characterizations verify the phase structure of the SrBi<sub>2</sub>O<sub>4</sub>/g-CN composite. The nitrogen (N<sub>2</sub>) adsorption-desorption isotherm indicated a mesoporous structure based on the adsorption isotherm. In addition, the integration of unique-shaped nanoparticles decorated on graphitized carbon nitride nanosheets helps in reducing initial potentials for the OER procedure. Due to their unique mesoporous configuration, SrBi<sub>2</sub>O<sub>4</sub>/g-CN catalysts illustrate remarkable electrical conductivity and electrocatalytic activity. The SrBi<sub>2</sub>O<sub>4</sub>/g-CN composite exhibited less overpotential (η) of 193 mV at current density (Cd) of 10 mA/cm<sup>2</sup> compared to SrBi<sub>2</sub>O<sub>4</sub>. The SrBi<sub>2</sub>O<sub>4</sub>/g-CN composite revealed remarkable durability and lesser Tafel value of 33 mV/dec. All of the outstanding results obtained from the electrochemical activity suggest as potential electrocatalyst and it can be employed in future energy conversion and water related applications.</p></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141929790","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
Green and eco-friendly scalable synthesis of chitosan-carbon nanocomposite for efficient dye removal 用于高效去除染料的壳聚糖-碳纳米复合材料的绿色环保可扩展合成方法
IF 4.3 3区 材料科学
Diamond and Related Materials Pub Date : 2024-08-03 DOI: 10.1016/j.diamond.2024.111461
{"title":"Green and eco-friendly scalable synthesis of chitosan-carbon nanocomposite for efficient dye removal","authors":"","doi":"10.1016/j.diamond.2024.111461","DOIUrl":"10.1016/j.diamond.2024.111461","url":null,"abstract":"<div><p>The integration of activated carbon with chitosan (CS) for dye removal offers a multitude of benefits, making this hybrid material a promising and efficient solution for water purification. Activated carbon (C) was synthesized from fruit wastes and then mixed with CS for the preparation of chitosan‑carbon nanocomposite (CSCNC) using ball milling technique. XRD and ATR-FTIR techniques affirmed the preparation of CSCNC. Additionally, the findings obtained from TEM and SEM analyses signifying the deposition of activated carbon onto the surface of CS. The majority of particle size and polydispersity index (PdI) for CSCNC were found to be 162.8 nm and 0.483, respectively as displayed from DLS technique. The current research work was examined the adsorption and desorption behaviors of Methylene Blue (MB) using CSCNC. Adsorption experiments reveal a time-dependent process characterized by an initial rapid phase and gradual approach to equilibrium, with the pseudo-second-order kinetics model providing the best fit. The adsorption capacity exhibited a rising pattern as pH increased, reaching its peak value of 912.4 mg/g. Both Langmuir and Freundlich isotherm models explained the equilibrium relationship between MB and the nanocomposite, offering insights into maximum adsorption capacity and surface characteristics. Desorption studies explored the nanocomposite's regenerative potential under varying conditions. The findings contributed to the sustainable design of water treatment technologies, emphasizing the nanocomposite's efficiency, scalability, and regenerative capabilities.</p></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141985552","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
Laser treatment of (Zr-Ta-W-Ti)C-SiC based high entropy carbide ceramics reinforced with carbon nanotubes, graphite and graphene nanoplatelets 激光处理用碳纳米管、石墨和石墨烯纳米颗粒增强的基于(Zr-Ta-W-Ti)C-SiC 的高熵碳化物陶瓷
IF 4.3 3区 材料科学
Diamond and Related Materials Pub Date : 2024-08-03 DOI: 10.1016/j.diamond.2024.111468
{"title":"Laser treatment of (Zr-Ta-W-Ti)C-SiC based high entropy carbide ceramics reinforced with carbon nanotubes, graphite and graphene nanoplatelets","authors":"","doi":"10.1016/j.diamond.2024.111468","DOIUrl":"10.1016/j.diamond.2024.111468","url":null,"abstract":"<div><p>This study investigates the effect of laser surface treatment on spark plasma sintered (Zr-Ta-W-Ti)C-SiC (ZTaWT-S) based high entropy ceramic (HEC) composites, reinforced with multiwalled carbon nanotubes (CNT) (ZTaWT-SC), graphite (ZTaWT-SG), and graphene nanoplatelets (GNP) (ZTaWT-SGNP). The increased hardness of the laser-treated composites (25–33 GPa) when compared to that of untreated composites (23–28 GPa) is attributed to the high compressive residual stresses, ranging from 1400 to 2900 MPa. The laser-treated ZTaWT-SGNP composite exhibited a minimum scratch wear rate of ∼0.9 × 10<sup>−1</sup> mm<sup>3</sup>/N.m, representing a 57 % and 73 % reduction compared to the untreated ZTaWT-SGNP and the laser-treated ZTaWT-S, respectively. ZTaWT-SGNP composite demonstrated the best resistance to damage accumulation, due to the synergistic effects of laser treatment and GNP reinforcement, enhancing its suitability for extreme environments.</p></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141990862","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
Pennisteum glaucum-derived carbon dots, synthesized through green approach to degrade Rose Bengal and Methylene Blue dyes photocatalytically 通过绿色方法合成的源于 Pennisteum glaucum 的碳点可通过光催化降解玫瑰红和亚甲蓝染料
IF 4.3 3区 材料科学
Diamond and Related Materials Pub Date : 2024-08-03 DOI: 10.1016/j.diamond.2024.111467
{"title":"Pennisteum glaucum-derived carbon dots, synthesized through green approach to degrade Rose Bengal and Methylene Blue dyes photocatalytically","authors":"","doi":"10.1016/j.diamond.2024.111467","DOIUrl":"10.1016/j.diamond.2024.111467","url":null,"abstract":"<div><p>In the present study, carbon dots (C-dots) were synthesized using a simple and uncomplicated pyrolysis method at 250 °C with varying duration of 1 h, 2 h, and 3 h, utilizing <em>Pennisetum glaucum</em> as the biomass precursor to break down methylene blue (MB) and Rose Bengal (RB) dyes under UV light exposure. Various analytical techniques, including X-ray diffraction (XRD), UV–visible spectroscopy, high-resolution transmission electron microscopy (HR-TEM), Fourier-transform infrared spectroscopy (FT-IR), and vibrating-sample magnetometer (VSM), were utilized to investigate the chemical, optical, electronic, surface morphological, and magnetic characteristics of the C-dots produced. These C-dots are crystalline, nearly spherical, and have particle sizes ranging from 4.73 nm to 12.44 nm. FTIR analysis identified the functional groups present on the surface of the C-dots. Additionally, the band gap energy of the C-dots reduced from 2.82 eV to 2.40 eV with an increase in pyrolysis time. They are effective for cleaning dye-polluted wastewater and demonstrate high photocatalytic performance. When exposed to UV light, the synthesized particles achieved impressive photocatalytic degradation of 94.80 % for MB and 91.80 % for RB dyes.</p></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141929791","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
Laser surface structuring of diamond-like carbon films for tribology 用于摩擦学的类金刚石碳薄膜激光表面结构技术
IF 4.3 3区 材料科学
Diamond and Related Materials Pub Date : 2024-08-02 DOI: 10.1016/j.diamond.2024.111462
{"title":"Laser surface structuring of diamond-like carbon films for tribology","authors":"","doi":"10.1016/j.diamond.2024.111462","DOIUrl":"10.1016/j.diamond.2024.111462","url":null,"abstract":"<div><p>The paper overviews experimental findings of the direct laser processing and surface microstructuring (texturing) of various diamond-like carbon films (a-C:H, ta-C, DLN, metal-doped DLN), aimed at improvements of their tribological and nanotribological properties. The nanosecond UV and femtosecond IR/visible pulsed lasers were applied in microprocessing of the films, focusing on high precision surface structuring with fs-laser pulses. The studies were concentrated on the following tasks: (i) surface graphitization in laser microstructuring of the films under different irradiation conditions, (ii) lubricated friction performance of DLN films micropatterned with UV ns and visible fs pulsed lasers, and (iii) nanoscale friction of laser-structured DLN and metal-doped DLN films examined with contact-mode atomic force microscopy. The important findings of our studies are related to fabrication of highly-precise microgroove/microcrater patterns on DLN films and improvements of frictional properties of the laser-structured films at the macro, micro and nanoscale. The surface microstructures improved the film properties under oil-lubricated sliding in dependence on their geometrical parameters (size, depth, period) and ambient temperature. The nanoscale friction behavior of laser-structured films was shown to be controlled by the surface graphitization, nanoscale roughness, capillary forces and wear of AFM tips during friction force imaging.</p></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141929793","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
Quantum chemical insights into the adsorption performance of pristine and M-encapsulated (M = Li, Na, K) B12N12 nanocages toward ciprofloxacin, levofloxacin, moxifloxacin, delafloxacin and ofloxacin antibiotics 原始和 M-封装(M = Li、Na、K)B12N12 纳米包对环丙沙星、左氧氟沙星、莫西沙星、地氟沙星和氧氟沙星抗生素吸附性能的量子化学见解
IF 4.3 3区 材料科学
Diamond and Related Materials Pub Date : 2024-08-02 DOI: 10.1016/j.diamond.2024.111463
{"title":"Quantum chemical insights into the adsorption performance of pristine and M-encapsulated (M = Li, Na, K) B12N12 nanocages toward ciprofloxacin, levofloxacin, moxifloxacin, delafloxacin and ofloxacin antibiotics","authors":"","doi":"10.1016/j.diamond.2024.111463","DOIUrl":"10.1016/j.diamond.2024.111463","url":null,"abstract":"<div><p>The adsorption behavior of fluoroquinolone (FQ) antibiotics, including ciprofloxacin (C<sub>17</sub>H<sub>18</sub>FN<sub>3</sub>O<sub>3</sub>), levofloxacin (C<sub>18</sub>H<sub>20</sub>FN<sub>3</sub>O<sub>4</sub>), moxifloxacin (C<sub>21</sub>H<sub>24</sub>FN<sub>3</sub>O<sub>4</sub>), delafloxacin (C<sub>18</sub>H<sub>12</sub>ClF<sub>3</sub>N<sub>4</sub>O<sub>4</sub>) and ofloxacin (C<sub>18</sub>H<sub>20</sub>FN<sub>3</sub>O<sub>4</sub>) onto the surface of pristine and M-encapsulated B<sub>12</sub>N<sub>12</sub> (M = Li, Na and K) nanocages are studied using dispersion corrected density functional theory (DFT<img>D) calculations. The potential use of these nanomaterials for effective removal of FQ was systematically investigated in this study. Metal-encapsulated cages exhibit higher adsorption energies, making them favorable candidates for the removal of FQs from water. Results reveal that the desorption mechanism facilitated the efficient release of FQ from Li-B<sub>12</sub>N<sub>12</sub> and Na-B<sub>12</sub>N<sub>12</sub> nanocages in acidic medium. The outcomes provide a novel insight for future research on the adsorption mechanisms of pharmaceuticals on boron nitride-based nanomaterials.</p></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":null,"pages":null},"PeriodicalIF":4.3,"publicationDate":"2024-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141979881","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
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