• Journal of the Korean Ceramic Society
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• v.53 no.3
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• pp.306-311
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• 2016

Li-air batteries have received much attention due to their superior theoretical energy density. However, their sluggish kinetics on the cathode side is considered the main barrier to high performance. The rational design of electrode catalysts with high activity is therefore an important challenge. To solve this issue, we performed density functional theory (DFT) calculations to analyze the adsorption behavior of the $LiO_2$ molecule, which is considered to be a key intermediate in both the Li-oxygen reduction reaction (ORR) and the evolution reaction (OER). Specifically, to use the activity descriptor approach, the $LiO_2$ adsorption energy, which has previously been demonstrated to be a reliable descriptor of the cathode reaction in Li-air batteries, was calculated on $LaB_{1-x}B^{\prime}_xO_3$(001) (B, B' = Mn, Fe, Co, and Ni, x = 0.0, 0.5). Our fast screening results showed that $LaMnO_3$, $LaMn_{0.5}Fe_{0.5}O_3$, or $LaFeO_3$ would be good candidate catalysts. We believe that our results will provide a way to more efficiently develop new cathode materials for Li-air batteries.

• Proceedings of the Korean Magnestics Society Conference
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• 2011.12a
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• pp.14-14
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• 2011

Limited understanding of the surface properties of $Pt_3Ni$ for the oxygen reduction reaction (ORR) in polymer electrolyte membrane fuel cell (PEMFC) has motivated the study of magnetic properties and electronic structures of Pt segregated $Pt_3Ni$ (111) surface during adsorption of oxygen molecule on it. The first principle method based on density functional theory (DFT) is carried out. Nonmagnetic Pt has induced magnetic moment due to strong hybridization between Ni 3d and Pt 5d. It is found that an oxygen molecule prefers bridge site with Pt rich subsurface environment for adsorption on the surface of Pt segregated $Pt_3Ni$ (111). It is seen that there is very small charge transfer from $O_2$ to Pt. The curve of energy versus magnetic moment of the oxygen explains the magnetic moments in transition states. We found the dissociation barrier of 1.07eV significantly higher than dissociation barrier 0.77eV on Pt (111) suggesting that the dissociation is more difficult on Pt segregated $Pt_3Ni$ (111) surface. The spin polarized densities of states are presented in order to understand electronic structures of Pt and $O_2$ during the adsorption in detail.

• Journal of the Korean institute of surface engineering
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• v.54 no.1
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• pp.1-11
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• 2021

Porous dendrite structure AuCu alloy was formed using a hydrogen bubble template (HBT) technique by electroplating to improve the catalytic performance of gold, known as an excellent oxygen reduction reaction (ORR) catalyst in alkaline medium. The rich Au surface was maximized by selectively electrochemical etching Cu on the AuCu dendrite surface well formed in a leaf shape. The catalytic activity is mainly due to the synergistic effect of Au and Cu existing on the surface and inside of the particle. Au helps desorption of OH- and Cu contributes to the activation of O2 molecule. Therefore, the porous AuCu dendrite alloy catalyst showed markedly improved catalytic activity compared to the monometallic system. The porous structure AuCu formed by the hydrogen bubble template was able to control the size of the pores according to the formation time and applied current. In addition, the Au-rich surface area increased by selectively removing Cu through electrochemical etching was measured using an electrochemical calculation method (ECSA). The results of this study suggest that the alloying of porous AuCu dendrites and selective Cu dissolution treatment induces an internal alloying effect and a large specific surface area to improve catalyst performance.

• Transactions of the Korean hydrogen and new energy society
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• v.34 no.3
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• pp.283-291
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• 2023

The physical properties were analyzed for four gas diffusion layers, and gas diffusion electrodes (GDEs) for the cathode of high-temperature polymer electrolyte membrane fuel cell were fabricated through bar coating with three binder to carbon (B/C) ratios. Among them, The GDE from JNT30-A6P showed a significant change in secondary pore volume at a B/C ratio of 0.31, which had the largest pore volume among all GDEs. In the polarization curve, JNT30-A6P GDE showed the best membrane electrode assembly (MEA) performance with a peak power density of 384 mW/cm² at a a B/C ratio of 0.31. From the distribution of relaxation time analysis, the peak 1 corresponding to mass transfer resistance of oxygen reduction reaction (ORR) was significantly reduced in the JNT30-A6P GDE. This is the result that when the binder content decreased, the volume of the secondary pore increased, and the mass transfer resistance of ORR decreased, which played an essential role in the MEA performance.

• Journal of the Korean Electrochemical Society
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• v.19 no.2
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• pp.39-44
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• 2016

Oxygen reduction reaction in the fuel cell (ORR) plays a dominant role in the overall reaction. In addition, the low compatibility between the membrane and the binder consisted of different materials, greatly reduces the efficiency of the fuel cell performance. In view of these two problems, geometrically modified copolymers with 9.9_Bis (4-hydroxyphenyl) were synthesized via condensation reaction instead of conventional biphenol and were adopted as hydrocarbon ionomer binders. By utilizing these binders, two kinds of MEAs using fluorinated Nafion membrane and hydrocarbon based membrane were manufactured in order to electrochemical performance evaluation. With current-voltage curves, there was no significant difference in the 0.6 V when two types of membrane were applied. Also, tafel slope became considerably lower as compared to the Nafion membrane. Thus, it is determined that the new hydrocarbon binder is expected to contribute the improvement in performance of fuel cells.

• Proceedings of the Korean Magnestics Society Conference
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• 2011.06a
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• pp.129-129
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• 2011

The limited understanding of the surface properties of $Pt_3Ni$ for the oxygen reduction reaction (ORR) in polymer electrolyte membrane fuel cell (PEMFC) has motivated the study of properties and electronic structures of seven layered $Pt_3Ni$ (001), (110), and (111) surfaces. The first principle method based on density functional theory (DFT) is carried out. It is found that the bulk $Pt_3Ni$ has a ferromagnetic ground state with the ordered fcc type L12 structure, which is in good agreement with other results. Non magnetic Pt has the induced magnetic moment due to the strong hybridization between 3d Ni and 5d Pt. The magnetic moment of Pt and Ni enhanced on the surface of each due to surface effect however the magnetic moment of surface Pt in the Pt-segregated Pt3Ni (111) decreased and the magnetic moment of Ni in Ni rich subsurface increased significantly. The calculated d band centers of Pt explain the possibilities for oxygen absorption and play the important roles in altering the catalytic properties. The spin polarized densities of states are presented in order to understand physical properties of Pt in different surfaces in detail.

• Journal of the Korean Electrochemical Society
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• v.12 no.4
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• pp.342-348
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• 2009

Zn/Air secondary batteries are high energy density type and environment-friendly. Also, they have safer properties than batteries of other type by low manufacturing cost and using the electrolyte solution. But, they have a weak concerning large output discharge. Oxygen evolution reaction(OER) and oxgen reduction reaction(ORR) in aqueous solution make a result of a decrease of cell efficiency and life span. Therefore, to minimize the voltage drop from between OCV and charge/discharge voltage is key point. The problem should be solved through developing catalysts of high efficiency. In this study, we synthesized $Pr_{1-x}(Sr,\;Ca)_x\;CoO_3$ powders by citric method and then measured physical characteristics of each powder by XRD, SEM, TGA etc. We examined its electrochemical properties by the cathodic polarization, anodic polarization and cyclic voltammogram. We achieved results that new catalysts showed better performances than existing $La_{1-x}Sr_xCoO_3$, $La_{1-x}Ca_xCoO_3$, ect. catalysts prepared in our lab.