• 한국초전도학회:학술대회논문집
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• 2009.07a
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• pp.105-105
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• 2009

• Bulletin of the Korean Chemical Society
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• v.6 no.6
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• pp.362-366
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• 1985

The hydrogen atom transfer reaction between substituted methane, $CH_3X,$ and its radical, $CH_2X(X=H,F,CH_3,CN,OH\;and\;NH_2$ was studied by MINDO/3 method. The transition state(TS) structure and energy barriers were determined and variation of the transition state and of the reactivity due to the change of X were analyzed based on the potential energy surface characteristics. It was found that the greater the radical stabilization energy. the looser the TS becomes; the TS occurs at about 15% stretch of the C-H bond, which becomes longer as the radical stabilization energy of $CH_2X$ increasers. The intrinsic barrier, ${\Delta}E*_{x.x},$ of the reaction with X was found to increase in the order $H The degree of bond stretch of the C-H bond stretch of the C-H bond at the TS also had the same order indicating that the homolytic bond cleavage of the C-H bond is rate-determining. Orbital interactions at the TS between LUMO of the fragment $C{\ldots}H{\ldots}C$ and the symmetry adapted pair of nonbonding, $n{\pm}(=n_1{\pm}n_2),$ or pi orbitals of the two X atoms were shown to be the dominant contribution in determining tightness or looseness of the TS. The Marcus equation was shown to apply to the MINDO/3 barriers and energy changes of the reaction.

• Journal of Energy Engineering
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• v.15 no.2 s.46
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• pp.118-126
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• 2006

This publication provides an overview of the state-of-the-art and perspective of biological $H_2$ production from water and/or organic substances. The biological $H_2$ production processes, being explored in fundamental and applied researches, are direct and indirect biophotolysis from water, photo-fermentation, dark anaerobic fermentation and in vitro $H_2$ production. The development of biological $H_2$ production technology, as an energy carrier, started at the late 1940's in the lab-scale. Now it has a high priority in the world, especially USA, Japan, EU and Korea.

• Transactions of the Korean hydrogen and new energy society
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• v.22 no.4
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• pp.424-431
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• 2011

The Sulfur-Iodine(SI) thermochemical hydrogen production process consists of three sections, which are so called the Bunsen reaction section, the $H_2SO_4$ decomposition section and the HI decomposition section. In order to identify the phase separation characteristics in the reaction conditions with the high solubility of $SO_2$, we conducted the Bunsen reaction at the low temperatures, ranging from 283 to 298K, with the $I_2/H_2O$ molar ratios of 2.5/16.0 and 3.5/16.0. The molar ratios of HI/$H_2SO_4$ products obtained from low temperature Bunsen reactions were ca. 2, indicating that there were no side reactions. The amount of reacted $SO_2$ was increased with decreasing the temperature, while the amounts of unreacted $I_2$ and $H_2O$ were decreased. In the phase separation of the products, the amount of a $H_2SO_4$ impurity in $HI_x$ phase was increased with decreasing the temperature, though the temperature has little affected on HI and $I_2$ impurities in $H_2SO_4$ phase.

• Journal of the Korean Chemical Society
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• v.67 no.6
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• pp.407-414
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• 2023

The present study uses quasi-classical trajectory procedures to examine the vibrational relaxation and dissociation of the methyl and ring C-H bonds in excited methylpyrazine (MP) during collision with either N₂ or O₂. The energy-loss (-ΔE) of the excited MP is calculated as the total vibrational energy (E_T) of MP is increased in the range of 5,000 to 40,000cm^-1. The results indicate that the collision-induced vibrational relaxation of MP is not large, increasing gradually with increasing E_T between 5,000 and 30,000 cm^-1, but then decreasing with the further increase in E_T. In both N₂ and O₂ collisions, the vibrational relaxation of MP occurs mainly via the vibration-to-translation (V→T) and vibration-to-vibration (V→V) energy transfer pathways, while the vibration-to-rotation (V→R) energy transfer pathway is negligible. In both collision systems, the V→T transfer shows a similar pattern and amount of energy loss in the ET range of 5,000 to 40,000cm^-1, whereas the pattern and amount of energy transfer via the V→V pathway differs significantly between two collision systems. The collision-induced dissociation of the C-H_methyl or C-H_ring bond occurs when highly excited MP (65,000-72,000 cm^-1) interacts with the ground-state N₂ or O₂. Here, the dissociation probability is low (10^-4-10^-1), but increases exponentially with increasing vibrational excitation. This can be interpreted as the intermolecular interaction below E_T = 71,000 cm^-1. By contrast, the bond dissociation above E_T = 71,000 cm^-1 is due to the intramolecular energy flow between the excited C-H bonds. The probability of C-H_methyl dissociation is higher than that of C-H_ring dissociation.

• Proceedings of the Korean Nuclear Society Conference
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• 2004.10a
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• pp.945-946
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• 2004

• Transactions of the Korean hydrogen and new energy society
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• v.22 no.1
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• pp.51-59
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• 2011

Sulfur-Iodine (SI) cycle, which thermochemically splits water to hydrogen and oxygen through three stages of Bunsen reaction, HI decomposition, and $H_2SO_4$ decomposition, seems a promising process to produce hydrogen massively. Among them, the decomposition of $H_2SO_4$ ($H_2SO_4=H_2O+SO_2+1/2O_2$) requires high temperature heat over $800^{\circ}C$ such as the heat from concentrated solar energy or a very high temperature gas-cooled nuclear reactor. Because of harsh reaction conditions of high temperature and pressure with extremely corrosive reactants and products, there have been scarce and limited number of data reported on the pressurized $H_2SO_4$ decomposition. This work focuses whether the $H_2SO_4$ decomposition can occur at high pressure in a noble-metal reactor, which possibly resists corrosive acidic chemicals and possesses catalytic activity for the reaction. Decomposition reactions were conducted in a Pt-lined tubular reactor without any other catalytic species at conditions of $800^{\circ}C$ to $900^{\circ}C$ and 0 bar (ambient pressure) to 10 bar with 95 wt% $H_2SO_4$. The Pt-lined reactor was found to endure the corrosive pressurized condition, and its inner surface successfully carried out a catalytic role in decomposing $H_2SO_4$ to $SO_2$ and $O_2$. This preliminary result has proposed the availability of noble metal-lined reactors for the high temperature, high pressure sulfuric acid decomposition.

• Proceedings of the KIEE Conference
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• 1999.07d
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• pp.1824-1826
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• 1999

In order to develop key technologies for a kW class for polymer electrolyte fuel cell (PEFC), various membranes (Nafion(112, 115, 117), Dow, Flemion, Gore, and Hanwha), and electrocatalysts (Pt/C, PtNi/C PtNiCo/C and PtRu/C) were used in the fabrication of the MEAs by using transfer printing technique. The effects of the thickness of Nafion membranes, electrocatalysts and the operating conditions (e.g. temperature, reactant gas pressure, and composition) on the performance of the MEA were investigated in the PEFC single cell($O_2/H_2$, and Air/$H_2$ cell). The performances of the MEAs for $O_2/H_2$ and Air/$H_2$ cells has been evaluated.

• Transactions of the Korean hydrogen and new energy society
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• v.34 no.4
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• pp.327-333
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• 2023

The water gas shift reaction was carried out using the commercial catalyst pellet and the simulated gases expected to occur from waste plastic gasification. In the water gas shift reaction, the high temperature shift reaction and the low temperature shift reaction were continuously performed with CO:H₂O ratio of 1:2, 1:2.5, and 1:3, and the CO conversion and H₂ increase rate were evaluated. The H₂ increase rate increased in order to CO:H₂O ratio of 1:3 > CO:H₂O ratio of 1:2.5 > CO:H₂O ratio of 1:2. The CO conversion showed a high value of more than 97% at each CO:H₂O ratio. The water gas shift reaction at a CO:H₂O ratio of 1:3 showed the highest H2 increase rate and CO conversion.

• Proceedings of the Korean Nuclear Society Conference
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• 2001.10a
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• pp.362.2-362
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• 2001