• Journal of the Korean Ceramic Society
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• v.48 no.6
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• pp.493-498
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• 2011

Optimal atomic configurations in a nanoparticle were predicted by genetic algorithm. A truncated octahedron with a fixed composition of 1 : 1 was investigated as a model system. A Python code for genetic algorithm linked with a molecular dynamics method was developed. Various operators were implemented to accelerate the optimization of atomic configuration for a given composition and a given morphology of a nanoparticle. The combination of random mix as a crossover operator and total_inversion as a mutation operator showed the most stable structure within the shortest calculation time. Pt-Ag core-shell structure was predicted as the most stable structure for a nanoparticle of approximately 4 nm in diameter. The calculation results in this study led to successful prediction of the atomic configuration of nanoparticle, the size of which is comparable to that of practical nanoparticls for the application to the nanocatalyst.

• Journal of Sensor Science and Technology
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• v.31 no.4
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• pp.238-243
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• 2022

In this study, a pyrene-core single molecule with amino (-NH₂) functional group material was hybridized using ZnO quantum dots (QDs). The suppressed performance of the 1-aminopyrene (1-PyNH₂) single molecule as an emissive layer (EML) in light-emitting diodes (LEDs) was exploited by adopting the ZnO@1-PyNH₂ core-shell structure. Unlike pristine 1-PyNH₂ molecules, the ZnO@1-PyNH₂ hybrid QDs formed energy proximity levels that enabled charge transfer. This result can be interpreted as an improvement in surface roughness. The uniform and homogeneous EML alleviates dark-spot degradation. Moreover, LEDs with the ITO/PEDOT:PSS/TFB/EML/TPBi/LiF/Al configuration were fabricated to evaluate the performance of two emissive materials, where pristine-1-PyNH₂ molecules and ZnO@1-PyNH₂ QDs were used as the EML materials to verify the improvement in electrical characteristics. The ZnO@1-PyNH₂ LEDs exhibited blue luminescence at 443 nm (FWHM = 49 nm), with a turn-on voltage of 4 V, maximum luminance of 1500 cd/m², maximum luminous efficiency of 0.66 cd/A, and power efficiency of 0.41 lm/W.

• Analytical Science and Technology
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• v.21 no.3
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• pp.237-243
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• 2008

Nano core shell structures of $TiO_2$ particles coated on surface of ZnO nanoparticles were prepared by the polymerized complex and sol-gel method. The average particle size of ZnO by the polymerized complex method showed 100 nm and the average particle size of $TiO_2$ by the sol-gel method showed below 10 nm. The average particle size of $ZnO@TiO_2$ nano core shell struture represented about 150 nm. The agglomeration between the ZnO particles using the polymerized complex method was highly controlled by the uniform absorption of $TiO_2$ colloid on the spherical ZnO surfaces. The driving force of heterogeneous bonding between ZnO and $TiO_2$ was induced by the Coulomb force. The ZnO and $TiO_2$ particles electrified with + and - charges, respectively, resulted in strong bonding by the difference of iso-electric point (IEP) when they laid neutrality pH area, depending on the heterogeneous surface electron electrified by the different zeta potential on the pH values.

• Journal of Electrochemical Science and Technology
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• v.1 no.1
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• pp.31-38
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• 2010

In this study, we have demonstrated the fine structure effect of PdCo electrocatalyst on oxygen reduction reaction activity with different alloy composition and heat-treatment time. In order to identify the intrinsic factors for the electrocatalytic activity, various X-ray analyses were used, including inductively coupled plasma-atomic emission spectrometer, transmission electron microscopy, X-ray diffractometer, and X-ray Absorption Spectroscopy technique. In particular, extended X-ray absorption fine structure was employed to extract the structural parameters required for understanding the atomic distribution and alloying extent, and to identify the corresponding simulated structures by using FEFF8 code and IFEFFIT software. The electrocatalytic activity of PdCo alloy nanoparticles for the oxygen reduction reaction was evaluated by using rotating disk electrode technique and correlated to the change in structural parameters. We have found that Pd-rich surface was formed on the Co core with increasing heating time over 5 hours. Such core shell structure of PdCo/C showed that a superior oxygen reduction reaction activity than pure Pd/C or alloy phase of PdCo/C electrocatalysts, because the adsorption energy of adsorbates was apparently reduced by lowering the dband center of the Pd skin due to a combination of the compressive strain effect and ligand effect.

• Korean Chemical Engineering Research
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• v.55 no.2
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• pp.270-274
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• 2017

Formic acid has been known as one of key sources of hydrogen. Among various monometallic catalysts, hydrogen can be efficiently produced on Pd catalyst. However, the catalytic activity of Pd is gradually reduced by the blocking of active sites by CO, which is formed from the unwanted indirect oxidation of formic acid. One of promising solutions to overcome such issue is the design of alloy catalyst by adding other metal into Pd since alloying effect (such as ligand and strain effect) can increase the chance to mitigate CO poisoning issue. In this study, we have investigated formic acid deposition on the bimetallic $Pd/Pd_3Fe$ core-shell nanocatalyst using DFT (density functional theory) calculation. In comparison to Pd catalyst, the activation energy of formic acid dehydrogenation is greatly reduced on $Pd/Pd_3Fe$ catalyst. In order to understand the importance of alloying effects in catalysis, we decoupled the strain effect from ligand effect. We found that both strain effect and ligand effect reduced the binding energy of HCOO by 0.03 eV and 0.29 eV, respectively, compared to the pure Pd case. Our DFT analysis of electronic structure suggested that such decrease of HCOO binding energy is related to the dramatic reduction of density of state near the fermi level.

• Journal of Adhesion and Interface
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• v.25 no.2
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• pp.56-62
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• 2024

In this study, LiDAR-detectable black hollow-structured materials are synthesized using different reducing agents to evaluate their applicability to LiDAR sensor. Initially, white SiO₂/TiO₂ core/shell (WST) materials are fabricated via a sol-gel method, followed by a reduction using ascorbic acid (AA) and sodium borohydride (SB). After the reduction, subsequent etching of the SiO₂ core leads to the formation of two different black hollow-structured materials (AA-BHT and SB-BHT). The lightness (L^*) and near-infrared (NIR) reflectance (R%) of AA-BHT are measured as ca. 19.1 and 34.5 R%, and SB-BHT shows values of ca. 11.5 and 31.8 R%, respectively. While AA-BHT exhibits higher NIR reflectance compared to SB-BHT, it displays slightly lower blackness. Compared with core/shell structured materials, improved NIR reflectance of both AA-BHT and SB-BHT is attributed to the morphology of hollow- structured materials, which increase light reflection at the interface between air and black TiO₂ according to the Fresnel's reflection principle. Consequently, both AA-BHT and SB-BHT are effectively detected by the commercially available LiDAR sensors, validating their suitability as black materials for autonomous vehicle and environment.

• Advances in materials Research
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• v.3 no.4
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• pp.233-242
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• 2014

Magnetic and conducting aniline sulfide resin cross-linked (ASC-Fe3O4) nanocomposite has been prepared in the presence of aniline sulfide resin (ASR), aniline, $Fe_3O_4$ coated by polyethylene glycol (PEG) and initiator. The magnetic properties of the resulting composites showed ferromagnetic behavior, such as high-saturated magnetization (Ms= 41 emu/g), and coercive force (Hc=1.5 Oe). The saturated magnetization was increased by increasing of $Fe_3O_4$ content and decreased by increasing aniline ratio. The transmission electron micrograph (TEM) and X-ray diffraction proved that nanometer-sized about 20-30 nm $Fe_3O_4$ in the composite. The average size of ASC-$Fe_3O_4$ nanocomposite with core-shell structure was about 50-60 nm, and polydisperse. This approach may also be extended to the synthesis and modification of other polymers. Electrical conductivity of aniline sulfide resin cross-linked (ASC) nanocomposite has been studied by four-point probe method and produced $3.3{\times}10^{-4}S/cm$ conductivity for it. The conductivity of the composites at room temperature depended on the $Fe_3O_4$, aniline ratio and doping degree. The thermogravimetry analysis (TGA) results showed that this resin is thermal resistance near of $500^{\circ}C$. So, It can be used for resistance thermal coating for military applications. $Fe_3O_4$-PASC nanocomposite has been flexible structure with electrical and magnetic properties.

• Journal of Magnetics
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• v.16 no.4
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• pp.435-439
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• 2011

In this work, we prepared Fe-Ni alloy nanopowders by wire electrical explosion in deionized water and ethanol. Particles size and morphology of the as-synthesized nanoparticles prepared in water and ethanol were observed by transmission electron microscopy. In both cases, the as-synthesized nanoparticles were in nearly spherical shape and their size distribution was broad. The particles prepared in the water were in core-shell structure due to the oxidation of Fe element. X-ray diffraction was used to analyze the phase of the nanopowders. It showed that the nanopowders prepared in water had ${\gamma}$-Fe-Ni solid solution and FeO phase. The samples obtained in ethanol were in two phases of Fe-Ni solid solution, ${\gamma}$-Fe-Ni and ${\alpha}$-Fe-Ni. Bulk samples were made from the as-synthesized nanopowders by spark plasma sintering at $1000^{\circ}C$ for 10 min. Structure of the bulk sample was observed by scanning electron microscope. Magnetic properties of the as-synthesized nanopowders and the bulk samples were investigated by vibrating sample magnetometer. The hysteresis loop of the assynthesized nanopowders and the sintered bulk samples revealed a ferromagnetic characteristic.

• Macromolecular Research
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• v.17 no.2
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• pp.72-78
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• 2009

Size control of therapeutic carriers in drug delivery systems has become important due to its relevance to biodistribution in the human body and therapeutic efficacy. To understand the dependence of particle size on the formation condition during nanoprecipitation method, we prepared nanoparticles from biodegradable, amphiphilic block copolymers and investigated the particle size and structure of the resultant nanoparticles according to various process parameters. We synthesized monomethoxy poly(ethylene glycol)-poly($\varepsilon$-caprolactone) block copolymer, MPEG-PCL, with different MPEG/PCL ratios via ring opening polymerization initiated from the hydroxyl end group of MPEG. Using various formulations with systematic change of the block ratio of MPEG and PCL, solvent choice, and concentration of organic phase, MPEG-PCL nanoparticles were prepared through nanoprecipitation technique. The results indicated that (i) the nanoparticles have a dual structure with an MPEG shell and a PCL core, originating from self-assembly of MPEG-PCL copolymer in aqueous condition, and (ii) the size of nanoparticles is dependent upon two sequential processes: diffusion between the organic and aqueous phases and solidification of the polymer.

• Proceedings of the Korean Vacuum Society Conference
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• 1994.02a
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• pp.50-50
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• 1994

Half-metallic Heusler alloys (NiMnSb, ppdMnSb, pptMnSb) have attracted much attention due to their unique electronic and magnetic structures. Sppin-ppolarized band structure calculation ppredicts metallic behavior for the majority sppin states and semiconductor behavior for the minority sppin states. We have studied the electronic structures of these half-metallic Heusler alloys by core-level pphotoemission sppectroscoppy of Mn 2pp and 3s XppS sppectra. We found large intensities of Mn 2pp satellites and 3s exchange spplitting comppared with other metal Mn-alloys. These satellite structure can be understood by applying Anderson imppurity model. This fact supports the calculated sppin pprojected ppartial density of states which suggests that the valence electrons be highly sppin ppolarized near Fermi level and that the electrons involved with charge-transfer be mainly minority sppin ones which have semiconducting band structure. The trend of charge transfer energies Δ from ligands (Sb 5pp) to Mn 3d, obtained from our model fitting, is consistent with that calculated from sppin pprojected ppartial density of state. Also the trend of d-d electron correlation energies U calculated from Mn Auger line L3 VV by Mg $K\alpha$ source is comppatible with that resulted from our model fitting. We fitted the Mn 3s curve in the same way as for insulating Mn comppounds by using the same pparameters calculated from Mn 2pp curve fitting exceppt for the Coulomb interaction energy Q between core hole and d-electrons. The 3s sppectra were analyzed by combing the charge transfer model and a simpple model taking into account the configuration mixing effect due to the intra-shell correlation. We found that the exchange interaction between 3s hole and 3d electrons is mainly respponsible for the satellite of Mn 3s sppectra. This is consistent with the neutron scattering data, which suggests local 3d magnetic moment. We find that the XppS analysis results of Mn 2pp and 3s satellite structures of half-metallic Heusler alloys are very similar to those of insulating transition metal comppounds.