• Bulletin of the Korean Chemical Society
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• v.27 no.8
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• pp.1181-1185
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• 2006

By using two different computer simulation methods, of which one produces exact results while the other is based on the Wilemski-Fixman closure approximation, we evaluate the utility of closure approximation in calculating the rates of diffusion-controlled reactions involving a reactant with multiple reaction sites. We find that errors in the estimates of steady-state rate constants due to closure approximation are not so large. We thus propose an approximate analytic expression for the rate constant based on the closure approximation.

• Proceedings of the Korean Vacuum Society Conference
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• 2000.02a
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• pp.139-139
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• 2000

We have investigated the adsorption and reaction of Cu(hfac)(vtms) on Cu(111) surface using TPD. The recombinative desorption of Cu(hfac)(vtms) reversibly occurs between 240 and 340K. The remaining Cu(hfac) after the desorption of vtms preferentially undergo the desorption between 330 and 370K as intact Cu(hfac) than the disproportionation reaction. The disprportionation reaction between adsorbed Cu(hfac) was observed to occur between 420 and 520K with an activation energy of 34~37 kcal/mol. the geometries and adsorption sites of Cu(hfac) have been also calculated by means of extended H ckel method. It is found that standing Cu(hfac) is more stable than lying-down Cu(hfac) on the Cu(111) surface and the Cu(hfac) molecule prefers to adsorb on the hollow site over the top or bridge sites. We also have investigated the surface modification effect by preadsorbed I and Na atoms on the reaction Cu(hfac)(vtms).

• Advances in nano research
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• v.12 no.3
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• pp.291-300
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• 2022

The behavior of hydrogen species on the surface of the catalyst during the Lewis acid transformation to form Brønsted acid sites over the spherical silica-supported WO_x catalyst was investigated. To understand the structure-activity relationship of Lewis acid transformation and hydrogen bonding interactions, we explore the potential of using the in situ diffuse reflection infrared Fourier transform spectroscopy (DRIFTS) with adsorbed ammonia and hydrogen exposure. From the results of in situ DRIFTS measurements, Lewis acid sites on surface catalysts were transformed into new Brønsted acid sites upon hydrogen exposure. The adsorbed NH₃ on Lewis acid sites migrated to Brønsted acid sites forming NH⁴⁺. The results show that the dissociated H atoms present on the catalyst surface formed new Si-OH hydroxyl species - the new Brønsted acid site. Besides, the isolated Si-O-W species is the key towards H-bond and Si-OH formation. Additionally, the H atoms adsorbed surrounding the Si-O-W species of mono-oxo O=WO₄ and di-oxo (O=)₂WO₂ species, where the Si-O-W species are the main species presented on the Inc-SSP catalysts than that of the IWI-SSP catalysts.

• Journal of Electrochemical Science and Technology
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• v.8 no.3
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• pp.169-182
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• 2017

Iron and nitrogen codoped carbon (Fe-N/C) catalysts have emerged as one of the most promising replacements for state-of-the-art platinum-based electrocatalysts for oxygen reduction reaction (ORR) in polymer electrolyte fuel cells. During the last decade, significant progress has been achieved in Fe-N/C catalysts in terms of ORR activity improvement and active site identification. In this review, we focus on recent efforts towards advancing our understanding of the structure of active sites in Fe-N/C catalysts. We summarize the spectroscopic and electrochemical methods that are used to analyze active site structure in Fe-N/C catalysts, and the relationship between active site structure and ORR activity in these catalysts. We provide an overview of recently reported synthetic strategies that can generate active sites in Fe-N/C catalysts preferentially. We then discuss newly suggested active sites in Fe-N/C catalysts. Finally, we conclude this review with a brief future outlook.

• Journal of the Korean Ceramic Society
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• v.54 no.5
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• pp.443-447
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• 2017

The initial reaction of hexachlorodisilane ($Si_2Cl_6$, HCDS) on amorphous silica ($SiO_2$) surface for atomic layer deposition was investigated using density functional theory. Two representative reaction sites on the amorphous $SiO_2$ surface for HCDS reaction, a surface hydroxyl and a two-membered ring, were considered. The reaction energy barrier for HCDS on both sites was higher than its adsorption energy, indicating that it would desorb from the surface rather than react with the surface. At high temperature range, some HCDSs can have kinetic energy high enough to overcome the reaction energy barrier. The HCDS reaction on top of the reacted HCDS was investigated to confirm its self-limiting characteristics.

• Korean Journal of Materials Research
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• v.32 no.10
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• pp.408-413
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• 2022

The oxygen evolution reaction (OER) is very sluggish compared to the hydrogen evolution reaction (HER). Considering this difference is essential when designing and developing a cost-effective and facile synthesis method for a catalyst that can effectively perform OER activity. The material should possess a high surface area and more active sites. Considering these points, in this work we successfully synthesized sheets of cobalt phosphate hydrate (CP) and sulphurated cobalt phosphate hydrate (CPS) material, using simple successive ionic layered adsorption and reaction (SILAR) methods followed by sulfurization. The CP and CPS electrodes exhibited overpotentials of 279 mV with a Tafel slope of 212 mV dec^-1 and 381 mV with a Tafel slope of 212 mV dec^-1, respectively. The superior performance after sulfurization is attributed to the intrinsic activity of the deposited well-aligned nanosheet structures, which provided a substantial number of electrochemically active surface sites, speeded electron transfer, and at the same time improved the diffusion of the electrolyte.

• Bulletin of the Korean Chemical Society
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• v.23 no.8
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• pp.1103-1105
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• 2002

H-ZSM-5 and γ-alumina were treated with formaldehyde and sodium carbonate. The treatment increased the amounts of weak acid sites, removing strong acid sites. The maximum temperature of weak acid sites in their ammonia TPD spectra shifted in the direction of high temperature. The modified H-ZSM-5 and g-alumina were mixed with the methanol synthesis catalyst to perform dimethyl ether synthesis from syn-gas. The modified catalysts showed better selectivity to dimethyl ether, minimizing the reforming reaction to carbon dioxide. The maximum yield of 53.3% to dimethyl ether was achieved under the reaction conditions of 54.4 atm, 523 K, and the feed rate of 4500 Lhr-1 .gcat-1.

• Proceedings of the Korean Geotechical Society Conference
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• 2002.10a
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• pp.411-418
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• 2002

In domestic road construction sites, the compaction control based on strength are widely performed through the direct method with high accuracy, such as Plate Loading Test or Field CBR test. It is impossible to manage all construction sites using the direct method because the direct method requires heavy reaction loads and long measurement time. Therefore, it is necessary to apply the indirect method that could control the relative density of construction sites on the whole. Indirect methods, such as Cone Penetration Test and Fall Cone Test, require extra time for data analyzing and fixed area for test device. In this paper, the field applicability of Soil Impact Hammer (SIH) was investigated comparing with the results of field measurement tests and laboratory compaction tests. SIH developed by Japan Construction Administration and Asanuma Ltd., is a kind of indirect methods for compaction checking. According to the results of SIH performed in domestic road construction site, the subgrade reaction modulus obtained from SIH are similar to that from Plate loading tests in the range of 10 to 40. In comparison with laboratory compaction test, similar compaction line are shown in the dry side of optimum moisture contents.

• Bulletin of the Korean Chemical Society
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• v.25 no.9
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• pp.1355-1360
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• 2004

The oxidative decomposition of trichloroethylene (TCE) was investigated using palladium catalysts supported on pure and sulfated zirconia. The reactions were performed under dry and wet conditions in the temperature between 200 and $550^{\circ}C$ keeping GHSV of 14,000 $h^{-1}.$ The products such as $C_2Cl_4,\;C_2HCl_5,\;CO\;and\;CO_2$ were observed in the reaction. The addition of water in the feed affected the distribution of reaction product with dramatically improved catalytic activity. The spectroscopic investigations gave an evidence that the strong acid sites play an important role on controlling the catalytic activity. Among the catalysts investigated, the Pd-loaded sulfated zirconia catalyst with 1 wt% Pd was found to exhibit the highest catalytic activity in the presence of water vapor having the stability for 30 h of the reaction at $500^{\circ}C$. The successful performance of the catalyst might be attributed to promotional effect of Pd active sites and strong acid sites induced from surface sulfate species on zirconia.

• Journal of the Korean Applied Science and Technology
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• v.39 no.4
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• pp.535-541
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• 2022

The radical reaction position was calculated by varying the calculation level for ACEL and ANT, which are detected with the highest frequency and concentration in PAHs pollution sites. The results of each calculation level were compared and evaluated with the existing literature. HF, B3LYP, B3LYP-D, and MP2 were used as the method for each level used for calculation. Except for HF, the MK charge by B3LYP, B3LYP-D, and MP2 was consistent with the experimental results. It was found that the dispersion effect was negligible in the calculation of ACEL and ANT because the calculation results by the B3LYP and B3LYP-D methods were the same. In particular, it was found that the MK charge calculation result by MP2 agrees well with the product/PAH ratio obtained as a result of the experiment. Considering the calculation cost, it would be preferable to use B3LYP to predict the radical reaction site of ACEL and ANT. However, considering the product/PAH ratio, it takes more time to calculate, but it is judged that it is better to use the MP2.