Journal of Nanoparticle Research最新文献

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Molecular interaction and temperature-induced structural alteration of hydrophilic CdSe:CdS:ZnS quantum dots-apoferritin composite 亲水性CdSe:CdS:ZnS量子点-载铁蛋白复合材料的分子相互作用和温度诱导的结构改变
IF 2.1 4区 材料科学
Journal of Nanoparticle Research Pub Date : 2025-01-22 DOI: 10.1007/s11051-025-06218-0
Shikha Chaudhary, Anjali Maurya, Uddipan Das, Ravi Mani Tripathi, Subhash Chandra Yadav
{"title":"Molecular interaction and temperature-induced structural alteration of hydrophilic CdSe:CdS:ZnS quantum dots-apoferritin composite","authors":"Shikha Chaudhary,&nbsp;Anjali Maurya,&nbsp;Uddipan Das,&nbsp;Ravi Mani Tripathi,&nbsp;Subhash Chandra Yadav","doi":"10.1007/s11051-025-06218-0","DOIUrl":"10.1007/s11051-025-06218-0","url":null,"abstract":"<div><p>The thermal stability of core–shell quantum dots (QDs) encapsulated apoferritin has been sparingly reported. In this study, we reported the spontaneous encapsulation of mercaptopropionic acid functionalized CdSe:CdS:ZnS core–shell QDs and temperature-induced structural changes of QDs-apoferritin composite using biophysical techniques and negative stain single particle analysis. An increase in absorbance and decrease in tryptophan fluorescence intensity was observed by increasing QDs concentration (0–250 ng/mL). A change in circular dichroism characteristic peaks was observed with increasing temperatures (25 °C, 37 °C, and 55 °C). HR-TEM image also showed an increase in size (12.0 ± 1.0 nm at 25 °C, 12.5 ± 1.0 nm at 37 °C, and 15 ± 1.3 nm at 55 °C) along with 6 ± 1% and 68 ± 5% release of QDs (than 25 °C) from the composite at 37 °C and 55 °C, respectively. The single particle analysis confirmed the encapsulation of four QD particles at 25 °C but showed multiple 2D class averages at 37 °C, confirming the destabilization and molten globule-like structure at 55 °C. This study revealed that QDs induced significant structural alteration in the apoferritin at a much lower temperature than its normal melting temperature (80 °C).</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"27 2","pages":""},"PeriodicalIF":2.1,"publicationDate":"2025-01-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142995578","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Aerosolized liquid phase reaction method: an approach for the continuous preparation of highly dispersed copper nanoparticles 雾化液相反应法:一种连续制备高度分散的铜纳米颗粒的方法
IF 2.1 4区 材料科学
Journal of Nanoparticle Research Pub Date : 2025-01-20 DOI: 10.1007/s11051-025-06221-5
Guannan Yang, Weiwei He, Wenzhe Wang, Xianhao Da, Shengtao Yu, Qian Xiong, Tianshuo Zhao, Guanghan Huang, Yu Zhang, Chengqiang Cui
{"title":"Aerosolized liquid phase reaction method: an approach for the continuous preparation of highly dispersed copper nanoparticles","authors":"Guannan Yang,&nbsp;Weiwei He,&nbsp;Wenzhe Wang,&nbsp;Xianhao Da,&nbsp;Shengtao Yu,&nbsp;Qian Xiong,&nbsp;Tianshuo Zhao,&nbsp;Guanghan Huang,&nbsp;Yu Zhang,&nbsp;Chengqiang Cui","doi":"10.1007/s11051-025-06221-5","DOIUrl":"10.1007/s11051-025-06221-5","url":null,"abstract":"<div><p>An aerosolized liquid phase reaction method is proposed for the continuous preparation of highly dispersed copper nanoparticles. The copper precursor solution and reducing agent solution are mixed and aerosolized immediately into microdroplets, which prevents the synthesized copper nanoparticles from coming into contact and forming agglomerates. Compared to the traditional liquid phase synthesis of copper nanoparticles, this method reduces the average size of the nanoparticles from 309 to 210 nm and the maximum size of the agglomerates from ~ 10 to ~ 3 μm. As a result, the shear strength of the sintered joint made with the aerosol-produced nanoparticles is improved from 33 to 57 MPa, and the electrical resistance is reduced from 4.3 × 10<sup>–7</sup> to 6.1 × 10<sup>–8</sup> Ω·m. This method provides an effective approach to decrease agglomeration and improve the performance of metal nanoparticles for electronic packaging applications.</p><h3>Graphical Abstract</h3>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"27 2","pages":""},"PeriodicalIF":2.1,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142995112","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Synthesis and investigation of surface morphology of dispersed polyantimonic acid particles modified with silicon dioxide 二氧化硅改性分散聚锑酸颗粒的合成及表面形貌研究
IF 2.1 4区 材料科学
Journal of Nanoparticle Research Pub Date : 2025-01-17 DOI: 10.1007/s11051-025-06224-2
Fedor Yaroshenko, Yulia Lupitskaya, Maxim Ulyanov, Dmitry Zakharyevich, Vladimir Burmistrov, Damir Galimov, Danil Uchaev, Ksenia Belova
{"title":"Synthesis and investigation of surface morphology of dispersed polyantimonic acid particles modified with silicon dioxide","authors":"Fedor Yaroshenko,&nbsp;Yulia Lupitskaya,&nbsp;Maxim Ulyanov,&nbsp;Dmitry Zakharyevich,&nbsp;Vladimir Burmistrov,&nbsp;Damir Galimov,&nbsp;Danil Uchaev,&nbsp;Ksenia Belova","doi":"10.1007/s11051-025-06224-2","DOIUrl":"10.1007/s11051-025-06224-2","url":null,"abstract":"<div><p>In this article, the authors show the possibility of modifying the surface of particles of an inorganic proton conductor (polyantimonic acid) with hydrated silicon dioxide, as a result of which Na- and H-forms were obtained with the formation of “core-shell” structures, where the core is nanodispersed particles of polyantimonic acid, isomorphic to the structural type of pyrochlore, and the shell is particles of amorphous silicon dioxide formed on the surface of polyantimonic acid particles. The X-ray diffraction studies carried out in combination with experimentally obtained elemental analysis data made it possible to identify the structural features of H-forms of surface modified polyantimonic acid particles and determine their gross compositions. The morphological peculiarities of the surface of synthesized nanodispersed particles were studied using high-resolution transmission electron microscopy methods together with energy-dispersive analysis data. It was established that as a result of surface modification of polyantimonic acid particles with hydrated silicon dioxide, a solid shell of hydrated silicon dioxide is formed without island-type formations. It was shown that the average size of the resulting nanoparticles changes slightly and varies in the range from 80 to 100 nm.</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"27 2","pages":""},"PeriodicalIF":2.1,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142995407","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Development of highly efficient nonlinear optical materials based on alkali and superalkali metals-doped Li12F12 nanocages for advanced electro-optic applications 基于碱金属和超碱金属掺杂Li12F12纳米笼的高效非线性光学材料的开发,用于先进电光应用
IF 2.1 4区 材料科学
Journal of Nanoparticle Research Pub Date : 2025-01-17 DOI: 10.1007/s11051-025-06219-z
Aneela Ahmad, Junaid Yaqoob, Muhammad Usman Khan, Mazhar Amjad Gilani, Muhammad Adnan Ayub, Omaid Ullah Anwar, Abrar Ul Hassan, Tansir Ahamad
{"title":"Development of highly efficient nonlinear optical materials based on alkali and superalkali metals-doped Li12F12 nanocages for advanced electro-optic applications","authors":"Aneela Ahmad,&nbsp;Junaid Yaqoob,&nbsp;Muhammad Usman Khan,&nbsp;Mazhar Amjad Gilani,&nbsp;Muhammad Adnan Ayub,&nbsp;Omaid Ullah Anwar,&nbsp;Abrar Ul Hassan,&nbsp;Tansir Ahamad","doi":"10.1007/s11051-025-06219-z","DOIUrl":"10.1007/s11051-025-06219-z","url":null,"abstract":"<div><p>Nonlinear optical (NLO) materials have gained popularity in the research world due to their numerous applications including optoelectronics, biosensors, lasers, and photonics. In this research, the theoretical study of Li<sub>12</sub>F<sub>12</sub> nanocage doped with alkali and superalkali metal atoms is examined for the first time. DFT calculations are used to explore the electronics, stability, geometric, and nonlinear properties. The stability of designed isomers is predicted by the negative interaction energy values, with an isomer of Li<sub>3</sub>O@ Li<sub>12</sub>F<sub>12</sub> nanocage exhibiting the higher interaction energy (<i>E</i><sub>b</sub>) of − 49.46 kcal/mol. Doping Li<sub>12</sub>F<sub>12</sub> nanocage with alkali (A) and superalkali (SA) decreased the HOMO–LUMO band gap. For doped isomers, a reduction in the energy gap up to 0.88 eV has been observed for K<sub>3</sub>O@ Li<sub>12</sub>F<sub>12</sub> nanocage which improves the NLO behavior. The maximum first hyperpolarizability value of designed isomers is 4.99 × 10<sup>5</sup> au (VII-K<sub>3</sub>O). NBO and DOS spectra are used to evaluate the charge transfer, the contribution of various parts, and their interactions. NCI analysis is used to perform different types of interactions between Li<sub>12</sub>F<sub>12</sub> nanocage and alkali (Li, Na, K)-superalkali (Li<sub>3</sub>O, Li<sub>4</sub>N, K<sub>3</sub>O, Na<sub>3</sub>O). According to the TD-DFT calculations, complexes have <i>λ</i><sub>max</sub> in the near IR and visible region. The QTAIM analysis revealed weak covalent interactions except Na<sub>3</sub>O and Li<sub>4</sub>N complexes. This research may provide a path for the development of stable Li<sub>12</sub>F<sub>12</sub> nanocage isomers, which will serve as essential building blocks for highly effective NLO materials.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"27 2","pages":""},"PeriodicalIF":2.1,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142995122","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Photocatalytic removal of synthetic dyes using Bi2O3–TiO2 nanocomposites obtained by simple hydrothermal route 用简单水热法制备的Bi2O3-TiO2纳米复合材料光催化脱除合成染料
IF 2.1 4区 材料科学
Journal of Nanoparticle Research Pub Date : 2025-01-17 DOI: 10.1007/s11051-024-06207-9
V. Ruiz-Santoyo, S. García-Carvajal, M. C. Arenas-Arrocena
{"title":"Photocatalytic removal of synthetic dyes using Bi2O3–TiO2 nanocomposites obtained by simple hydrothermal route","authors":"V. Ruiz-Santoyo,&nbsp;S. García-Carvajal,&nbsp;M. C. Arenas-Arrocena","doi":"10.1007/s11051-024-06207-9","DOIUrl":"10.1007/s11051-024-06207-9","url":null,"abstract":"<div><p>This study describes the preparation of TiO<sub>2</sub>-modified Bi<sub>2</sub>O<sub>3</sub> photocatalysts with different TiO<sub>2</sub> contents, synthesized via an in situ hydrothermal method. The powder samples were characterized by XRD, SEM, TEM, FTIR–ATR, UV–Vis, XPS, and N₂ physisorption analysis. The photocatalytic activity of the TiO<sub>2</sub>-modified Bi<sub>2</sub>O<sub>3</sub> was studied for the removal of methyl orange (MO) and methylene blue (MB) under different reaction conditions. The TiO<sub>2</sub>-modified Bi<sub>2</sub>O<sub>3</sub> photocatalysts exhibited superior photocatalytic activity compared to the pristine samples of TiO<sub>2</sub> and Bi<sub>2</sub>O<sub>3</sub>. The BiT16 sample achieved degradation rates of approximately 93.9% and 98.2% for MO and MB, respectively, within 120 min of reaction at 30 ppm. These results are attributed to the band gap values, differences in textural features, TiO<sub>2</sub> content, and the reduction in the recombination process of e⁻/h⁺ pairs in the Bi<sub>2</sub>O<sub>3</sub>–TiO<sub>2</sub> composites. Reaction kinetics were determined using the Langmuir–Hinshelwood mechanism, and during the third photoreaction cycle, the TiO<sub>2</sub>-modified Bi<sub>2</sub>O<sub>3</sub> (BiT16) achieved photocatalytic degradation rates of 65.6% for MO and 70.5% for MB.</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"27 2","pages":""},"PeriodicalIF":2.1,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11051-024-06207-9.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142995406","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Nano-mechanical and condensed phase characterization of cylindrical magnetron sputtered self-assembled TiN nano-hill coating 圆柱形磁控溅射自组装TiN纳米hill涂层的纳米力学和凝聚相表征
IF 2.1 4区 材料科学
Journal of Nanoparticle Research Pub Date : 2025-01-17 DOI: 10.1007/s11051-024-06208-8
Sayan Atta, Uttamchand NarendraKumar, K. V. A. N. P. S. Kumar, D. P. Yadav, Sanjay Kumar Rai, Pooja Gupta, Sitaram Dash
{"title":"Nano-mechanical and condensed phase characterization of cylindrical magnetron sputtered self-assembled TiN nano-hill coating","authors":"Sayan Atta,&nbsp;Uttamchand NarendraKumar,&nbsp;K. V. A. N. P. S. Kumar,&nbsp;D. P. Yadav,&nbsp;Sanjay Kumar Rai,&nbsp;Pooja Gupta,&nbsp;Sitaram Dash","doi":"10.1007/s11051-024-06208-8","DOIUrl":"10.1007/s11051-024-06208-8","url":null,"abstract":"<div><p>TiN nano-layered thin films were synthesized using an indigenously built cylindrical magnetron sputtering (CMS) apparatus at varying nitrogen flow rates ranging between 5 and 45 sccm at a constant deposition pressure of 9.5 × 10<sup>−2</sup> mbar. Grazing incidence X-ray diffraction (GIXRD), atomic force microscopy (AFM), laser Raman spectroscopy (LRS), and nano-indentation studies were performed to characterize these as-deposited films. Unlike conventional sputtering, CMS grown films exhibited Stranski–Krastanov (SK) growth with self-assembled nano-hill architecture. The growth of nano-hills is attributed to the shadowing effect of oblique incident flux arising from cylindrical shaped cathode. Additional relaxation based on inverse Hall–Petch formalism brings about indentation induced buckling of nano-hills leading to softening of the TiN films. Higher hill heights at lower nitrogen flow led to increased friction and wear as they are crushed under the applied load generating debris. In contrast, the shorter nano-hills at high nitrogen flow tend to buckle rather than collapse under indenter load resulting in reduced friction. Coefficient of friction value is further influenced by the angle between nano-hill arrays, growth orientation, and indenter sliding directions. Raman spectroscopy data shows the appearance of high wave number anti-symmetric A + O mode for films synthesized at higher argon or nitrogen concentrations.</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"27 2","pages":""},"PeriodicalIF":2.1,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142995269","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 green modification of nano-Al2O3 and enhanced scratch resistance of water-based polyacrylate varnishes 纳米al2o3绿色改性及水性聚丙烯酸酯清漆抗划伤性能的研究
IF 2.1 4区 材料科学
Journal of Nanoparticle Research Pub Date : 2025-01-14 DOI: 10.1007/s11051-025-06215-3
Minghua Li, Xiaojin Ge, Peng Wu, He Chu, Zhuo Li
{"title":"Study of green modification of nano-Al2O3 and enhanced scratch resistance of water-based polyacrylate varnishes","authors":"Minghua Li,&nbsp;Xiaojin Ge,&nbsp;Peng Wu,&nbsp;He Chu,&nbsp;Zhuo Li","doi":"10.1007/s11051-025-06215-3","DOIUrl":"10.1007/s11051-025-06215-3","url":null,"abstract":"<div><p>In order to enhance the physical properties of water-based polyacrylate varnishes, a green-modified water-based nano-Al<sub>2</sub>O<sub>3</sub> dispersion was successfully prepared by regulating the content of anti-sedimentation dispersant under the condition of ultrasonication. The results prove that the prepared water-based nano-Al<sub>2</sub>O<sub>3</sub> dispersion is obtained under the condition of 0.4 wt% anti-sedimentation dispersant and 0.5 h ultrasonic time and storage stability is observed more than 3 months. After adding water-based nano-Al<sub>2</sub>O<sub>3</sub> dispersion at 0.5 wt% mass fraction to water-based polyacrylate varnishes bought from Carpoly, the scratch load is increased from 900 to 1500 g. The analysis of scratch surface appearance also reveals that the damage of water-based polyacrylate/Al<sub>2</sub>O<sub>3</sub> nanocomposites film is minimal.</p><h3>Graphical abstract</h3><p>An easy green non-covalent surface modification of commercial nano-Al<sub>2</sub>O<sub>3</sub> was carried out by using anti-sedimentation dispersant (alkylol ammonium salt of acidic polymer) and ultrasonication technology simultaneously, resulting in the formation of a highly well-stable dispersion reported firstly in water and good scratch resistance for water-based polyacrylate varnishes.</p>\u0000<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"27 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2025-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142976569","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Synthesis of lipophilic gold nanorod superparticles and their size-dependent SERS performances 亲脂性金纳米棒超颗粒的合成及其尺寸依赖性SERS性能
IF 2.1 4区 材料科学
Journal of Nanoparticle Research Pub Date : 2025-01-13 DOI: 10.1007/s11051-025-06216-2
Gui-Lin Wu, Tian-Song Deng, Kun-Peng Wang, Er-Ji Zhang, Li-Yong Liu, Yu-Chun Cheng, Jia-Fei Gao, Jie Liu
{"title":"Synthesis of lipophilic gold nanorod superparticles and their size-dependent SERS performances","authors":"Gui-Lin Wu,&nbsp;Tian-Song Deng,&nbsp;Kun-Peng Wang,&nbsp;Er-Ji Zhang,&nbsp;Li-Yong Liu,&nbsp;Yu-Chun Cheng,&nbsp;Jia-Fei Gao,&nbsp;Jie Liu","doi":"10.1007/s11051-025-06216-2","DOIUrl":"10.1007/s11051-025-06216-2","url":null,"abstract":"<div><p>Gold nanorods are widely used in surface-enhanced Raman scattering (SERS) applications due to their strong localized surface plasmon resonance (LSPR). The self-assembly of gold nanorods further expands their applications and introduces new ensemble properties. In this paper, two types of gold nanorods with similar lengths but significantly different diameters were used for making superparticles. The gold nanorods were first surface-modified with thiol-terminated polystyrene (PS-SH), and then assembled into superparticles through emulsion volatilization. To test the SERS performances of the gold nanorod superparticles, Nile red was used as a dye molecule to test the localization of the SERS performance of the single superparticles. It was found that as the size of the superparticles increased, the SERS performances also improved, with the final Raman signal intensity reaching up to 2 × 10<sup>6</sup>. When the size of the superparticles was the same, the SERS performance was stronger for superparticles composed of gold nanorods with larger diameters. Additionally, a structure similar to the superparticles was designed for FDTD simulations, and the simulated results were highly consistent with the experimental results, further supporting our conclusions.</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"27 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142976416","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Computational exploration of the chemical impact of cobalt group transition metals (TM: Co, Rh, Ir) on surface-tailored silicon carbide nanotubes (TM@SiCNTs) for trichloromethane gas adsorption 钴族过渡金属(TM: Co, Rh, Ir)对表面定制碳化硅纳米管(TM@SiCNTs)吸附三氯甲烷气体的化学影响的计算探索
IF 2.1 4区 材料科学
Journal of Nanoparticle Research Pub Date : 2025-01-13 DOI: 10.1007/s11051-025-06213-5
Obinna C. Godfrey, Yohanna J. Waliya, Emmanuel K. Aidoo, Opeyemi M. Oyebanji, Musa Runde
{"title":"Computational exploration of the chemical impact of cobalt group transition metals (TM: Co, Rh, Ir) on surface-tailored silicon carbide nanotubes (TM@SiCNTs) for trichloromethane gas adsorption","authors":"Obinna C. Godfrey,&nbsp;Yohanna J. Waliya,&nbsp;Emmanuel K. Aidoo,&nbsp;Opeyemi M. Oyebanji,&nbsp;Musa Runde","doi":"10.1007/s11051-025-06213-5","DOIUrl":"10.1007/s11051-025-06213-5","url":null,"abstract":"<div><p>The increasing use of chlorofluorocarbons (CFC) as refrigerants, propellants, and solvents has drawn attention due to their substantial contributions to the depletion of the ozone layer, deterioration of global warming, and the ever-growing threat of climate change, surpassing even the impact of CO<sub>2</sub>. This study investigated the application of Co-group transition metals (TM; Co, Rh, Ir) encapsulated within silicon carbide nanotubes (TM@SiCNTs) as potential adsorbents designed to detect and capture trichloromethane (CFC-11) pollutants using a dispersion-corrected density functional theory (DFT) computational approach at the B3LYP-D3(BJ)/def2svp level of theory. A phenomenon was evident in the calculated adsorption energy of the examined system, where the Co@SiCNT exhibited the highest level of adsorption strength. Specifically, the adsorption energies for CFC11_cl_Co@SiCNT and CFC11_f_Co@SiCNT were notably − 100.45 kcal/mol and − 129.94 kcal/mol, respectively. The order of adsorption energies in (eV) was observed as follows: CFC11_cl_Co@SiCNT (− 4.36 eV) &gt; CFC11_cl_Ir@SiCNT (− 2.80 eV) &gt; CFC11_cl_Rh@SiCNT (− 0.77 eV). On the other hand, the fluorine adsorption sites also exhibited the following energies CFC11_f_Co@SiCNT (− 5.63 eV) &gt; CFC11_f_Ir@SiCNT (− 2.07 eV) &gt; CFC11_f_Rh@SiCNT (− 1.42 eV). These trends highlight that the Co@SiCNT-modified surface is the best adsorbent for detecting and adsorbing CFC11. The CFC11_cl_Co@SiCNT CFC11_f_Co@SiCNT systems have the most significant charge transfer at the chlorine and fluorine adsorption sites, signifying a substantial transfer of charge between the adsorbent and the adsorbate. We anticipate that this research will provide valuable insights to experimental researchers, highlighting the promise of utilizing SiCNTs doped with Co@SiCNTs as a compelling choice for gas sensor detection applications.</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"27 1","pages":""},"PeriodicalIF":2.1,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142963067","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 and optical properties of Co2+-doped SrMg2(PO4)2 nanopowder: a new novel NUV LED material Co2+掺杂SrMg2(PO4)2纳米粉体的结构和光学性质:一种新型的NUV LED材料
IF 2.1 4区 材料科学
Journal of Nanoparticle Research Pub Date : 2025-01-10 DOI: 10.1007/s11051-024-06209-7
A. Rajendrakumar, K. Josephus Alex Libnah, Ch. Aswini, R. V. S. S. N. Ravikumar, N. Arundhathi
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