• Bulletin of the Korean Chemical Society
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• v.35 no.4
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• pp.1061-1066
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• 2014

Time-dependent formulations of the reactive scattering theory based on the wavepacket correlation functions with the M${\phi}$ller wavepackets for the electronically nonadiabatic reactions are presented. The calculations of state-to-state reactive probabilities for the quasi-Jahn-Teller scattering model system were performed. The conical intersection (CI) effects are investigated by comparing the results of the two-surface nonadiabatic calculations and the single surface adiabatic approximation. It was found that the results of the two-surface nonadiabatic calculations show interesting features in the reaction probability due to the conical intersection. Single surface adiabatic calculations with extended Born-Oppenheimer approximation using simple wavepacket phase factor was found to be able to reproduce the CI effect semi-quantitatively, while the single surface calculations with the usual adiabatic approximation cannot describe the scattering process for the Jahn-Teller model correctly.

• Bulletin of the Korean Chemical Society
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• v.28 no.4
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• pp.529-532
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• 2007

Combined temperature programmed reaction (TPR) and infrared (IR) spectroscopic studies for Fischer- Tropsch reaction have been performed over Ru/SiO2 and Ru-Ag/SiO2 supported catalysts. Reaction of linearly absorbed CO with hydrogen starts at 375 K over Ru/SiO2 catalyst and reaches maximum at 420 K accompanied with an intensity decrease of linear CO absorption. The reaction with bridged absorbed CO peaks around 510-535 K. Addition of Ag yields mixed Ru-Ag bimetallic sites while it suppresses the formation of bridged bonded CO. Formation of methane on this modified surface occurs at 390 K and reaches maximum at 444 K. Suppression of hydrogen on the Ag-doped surface also occurs resulting in the formation of unsaturated hydrocarbons and of CHx intermediates not observed with Ru/SiO2 catalyst. Such intermediates are believed to be the building blocks of higher hydrocarbons during the Fischer-Tropsch synthesis. Linearly absorbed CO is found to be more reactive as compared to bridged CO. The Ag-modified surface also produces CO2 and carbon. On this surface, hydrogenation of CO begins at 390 K and reaches maximum at 494 K. The high temperature for hydrogenation of absorbed CO and C over Ru-Ag/SiO2 catalyst as compared to Ru/SiO2 catalyst is due to the formation of Ru-Ag bimetallic surfaces impeding hydrogen adsorption.

• Journal of the Korean Chemical Society
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• v.60 no.4
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• pp.286-291
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• 2016

• Applied Chemistry for Engineering
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• v.34 no.2
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• pp.170-174
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• 2023

CO₂ is known as one of the causes of global warming, and various studies are being conducted to capture it. In this study, a tetrafluoromethane (CF₄) plasma reaction was performed to improve the CO₂ adsorption of activated carbons (ACs) through changes in surface characteristics, and the adsorption characteristics according to the reaction time were considered. After the reaction, the micropore volume increased up to 1.03 cm³/g. In addition, as the reaction time increased, the fluorine content on the surface increased to 0.88%. It was possible to simultaneously control the pore properties and surface functional groups of the ACs through this experiment. Also, the CO₂ uptake of surface-treated ACs improved up to 7.44% compared to untreated ACs, showing the best performance at 3.90 mmol/g when the reaction time was 60 s. This is due to the synergy effect of the fluorine functional groups introduced on the surface of the ACs and the increased micropore volume caused by the etching effect. It was found that the micropore volume had a greater effect on CO₂ adsorption in the region where the CO₂ uptake was less than 3.67 mmol/g, while the added fluorine content had a greater effect in the region above that.

• Journal of applied mathematics & informatics
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• v.41 no.5
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• pp.1085-1102
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• 2023

In this study the magneto hydrodynamic (MHD) micro polar fluid flow of a viscous incompressible fluid past a porous medium in the presence of chemical reaction is considered. This work is devoted to investigate the Soret effect and Electromagnetic radiation effect and analyze analytically. In the energy equation the applied magnetic field strength and in the concentration equation the Soret effect are incorporated. The basic PDE (partial differential equations) are reduced to ODE (ordinary differential equations) using non dimensional variables. Then the analytical solution of the dimensionless equations are found using perturbation technique. The features of the fluid flow parameters are analyzed, discussed and explained graphically. The graphical solutions are found using MATLAB R2019b. Skin friction coefficient at the wall, Couple stress coefficient at the plate and the local surface heat flux are also thoroughly examined. Overall, this study sheds light on the complex interplay between physical parameters in the behavior of MHD micro-polar fluid past a porous medium in the presence of chemical reaction.

• Korean Chemical Engineering Research
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• v.60 no.4
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• pp.620-629
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• 2022

By varying various experimental conditions such as heating rate, molar hourly space velocity (MHSV), and nitridation reaction temperature, vanadium oxynitride was prepared through temperature programmed reduction/nitridation reaction (TPRN) of vanadium pentoxide and ammonia, and characterization were performed. In order to investigate the physico-chemical properties of the prepared catalyst, N₂ adsorption-desorption analysis, X-ray diffraction analysis (XRD), hydrogen temperature programmed reduction (H₂-TPR), temperature programmed oxidation (TPO), ammonia temperature programmed desorption (NH₃-TPD), transmission electron microscopy (TEM) was performed. Transformation of V₂O₅ with 5 m² g^-1 low specific surface area by reduction at 340 ℃ to V₂O₃ showed a high specific surface area value of 115 m² g^-1 by micropore formation. As the nitridation temperature increased beyond that, the specific surface area continued to decrease due to sintering. The nitridation reaction variable that had the greatest influence on the specific surface area was the reaction temperature, and the x + y value of VN_xO_y of a single phase approached from 1.5 to 1.0 as the nitridation reaction temperature increased. At a high reaction temperature of 680 ℃, the cubic lattice constant a was VN. close to the value. At 680 ℃, the highest nitridation temperature among the experimental conditions, the ammonia conversion rate was 93%, and no deactivation was observed.

• Bulletin of the Korean Chemical Society
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• v.33 no.6
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• pp.1934-1938
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• 2012

The reaction mechanism between cyclopropenylidene and formaldehyde has been systematically investigated employing the MP2/6-311+$G^*$ level of theory to better understand the cyclopropenylidene reactivity with carbonyl compound. Geometry optimization, vibrational analysis, and energy property for the involved stationary points on the potential energy surface have been calculated. Energies of all the species are further corrected by the CCSD(T)/6-311+$G^*$ single-point calculations. It was found that one important reaction intermediate (INTa) has been located firstly $via$ a transition state (TSa). After that, the common intermediate (INTb) for the two pathways (1) and (2) has been formed $via$ TSb. At last, two different products possessing three- and four-membered ring characters have been obtained through two possible reaction pathways. In the reaction pathway (1), a three-membered ring alkyne compound has been obtained. As for the reaction pathway (2), it is the formation of the four-membered ring conjugated diene compound. The energy barrier of the ratedetermining step of pathway (1) is lower than that of the pathway (2), and the ultima product of pathway (2) is more stable than that of the pathway (1).

• Journal of the Korean institute of surface engineering
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• v.49 no.6
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• pp.521-529
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• 2016

In this study, titanium nanotubes, prepared by anodization method, showing high surface and strong chemical stability in acidic and basic media, have been employed for the application to the electrodes for water splitting in KOH solution. Due to its high polarization resistance of $TiO_2$ itself, proper catalysts are essentially required to reduce overpotentials for water oxidation and reduction. Most of academic literature showed noble metal catalysts for foreign dopants in $TiO_2$ electrodes. From commercialization point of view, screening of low-cost catalyst is important. Herein, we propose molybdenum oxide as low-cost catalysts among various catalysts tested in the experiments, which exhibits the highest performance for hydrogen evolution reaction in highly alkaline solution. We showed that molybdenum oxide doped electrode can be operated in extreme acidic and basic conditions as well.

• Transactions of the Korean hydrogen and new energy society
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• v.31 no.1
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• pp.1-7
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• 2020

The synthesis and catalytic activities over vanadium carbides were examined for ammonia decomposition reaction to produce the hydrogen. In particular, the comparison of vanadium nitrides were made on the ammonia decomposition reaction. The experimental data exhibited that BET surface areas ranged from 5.2 ㎡/g to 25.6 ㎡/g and oxygen uptake values varied from 3.8 μmol/g to 31.3 μmol/g. It is general that vanadium carbides (VC) were observed to be superior to vanadium nitrides for ammonia decomposition reaction. The primary reason for these differences were thought to be related to the extent of electronegativity between these materials. Most of vanadium carbide crystallites were exceeded by Pt/C crystallite. We assumed that the activities for vanadium carbide crystallites (VC) were comparable to or even higher than that determined for the Pt/C crystallite.

• Bulletin of the Korean Chemical Society
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• v.24 no.7
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• pp.986-992
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• 2003

We have calculated the probability of the OH formation and energy deposit of the reaction exothermicity in the newly formed OH, particularly in its vibrational motion, in the gas-surface reaction O(g) + H(ad)/Si → OH(g) + Si on the basis of the collision-induced Eley-Rideal mechanism. The reaction probability of the OH formation increases linearly with initial excitation of the HSi vibration. The translational and vibrational motions share most of the energy when the H-Si vibration is initially in the ground state. But, when the initial excitation increases, the vibrational energy of OH rises accordingly, while the energies shared by other motions vary only slightly. The product vibrational excitation is significant and the population distribution is inverted. Flow of energy between the reaction zone and the solid has been incorporated in trajectory calculations. The amount of energy propagated into the solid is only a few percent of the available energy released in the OH formation.