• Bulletin of the Korean Chemical Society
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• 제35권4호
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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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• 제28권4호
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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.

• 대한화학회지
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• 제60권4호
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• pp.286-291
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• 2016

• 공업화학
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• 제34권2호
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• pp.170-174
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• 2023

CO₂는 지구온난화의 원인 중 하나로 알려져 있으며 포집을 위하여 다양한 연구가 진행되고 있다. 본 연구에서는 표면특성 변화를 통하여 활성탄소의 CO₂ 흡착 능력을 향상시키고자 사불화탄소 플라즈마 반응을 진행하였으며, 반응 시간에 따른 흡착 특성을 고찰하였다. 플라즈마 반응 이후 활성탄소의 미세기공 부피가 모두 늘어났으며, 최대 1.03 cm³/g까지 증가하였다. 또한 반응 시간의 증가에 따라 활성탄소 표면에 존재하는 불소 함량이 0.88%까지 증가하였다. 결과적으로 본 실험을 통하여 활성탄소의 기공 특성과 표면 작용기를 동시에 조절할 수 있었다. 본 연구에서 표면처리된 활성탄소의 CO₂ 흡착량은 미처리 활성탄소에 비하여 최대 7.44%까지 향상되어, 반응 시간이 60 s일 때 3.90 mmol/g으로 가장 우수한 성능을 보였다. 이는 활성탄소 표면에 도입된 불소 작용기와 식각 효과에 의하여 증가된 미세기공 부피에 의한 시너지 효과 때문으로 판단된다. 또한, CO₂ 흡착량이 3.67 mmol/g보다 낮은 구간에서는 미세기공의 부피가 CO₂ 흡착에 더 큰 영향을 미쳤으며, 그보다 높은 구간에서는 도입된 불소의 함량이 더 큰 영향을 미치는 것을 알 수 있었다.

• Journal of applied mathematics & informatics
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• 제41권5호
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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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• 제60권4호
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• pp.620-629
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• 2022

가열 속도, 몰 공간속도, 질화반응온도 등 다양한 실험 조건을 변화하며 바나디움 산화물과 암모니아와의 승온 질화반응을 통하여 바나디움 산화질화물을 제조하여 특성분석을 수행하였으며 제조된 바나디움 산화질화물 상에서 암모니아 분해반응의 촉매 활성을 검토하였다. 제조된 촉매의 물리·화학적 특성을 알아보기 위하여 N₂ 흡착분석, X-선 회절분석(XRD), 수소 승온환원(H₂-TPR), 산소 존재 하 승온산화 (TPO), 암모니아 탈착 (NH₃-TPD), 투과전자현미경(TEM) 분석을 수행하였다. 340 ℃에서 5 m² g^-1의 낮은 비표면적을 갖는 V₂O₅의 환원에 의하여 V₂O₃ 으로의 변환은 미세 기공 형성에 의해 115 m² g^-1 높은 비표면적 값을 보여주었으며 그 이상의 질화반응 온도가 증가함에 따라 소결현상에 의해 지속적인 비표면적의 감소를 초래하였다. 비표면적에 가장 큰 영향을 미치는 질화반응 변수는 반응온도였으며, 단일 상의 VN_xO_y의 x + y 값은 질화반응온도가 증가함에 따라 1.5에서 1.0으로 근접하였으며 680 ℃의 높은 반응온도에서 입방 격자상수 a는 VN 값에 근접하였다. 본 실험 조건 중에 질화반응온도가 가장 높았던 680 ℃에서 암모니아 전환율은 93%로 나타났으며 비활성화는 관찰되지 않았다.

• Bulletin of the Korean Chemical Society
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• 제33권6호
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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).

• 한국표면공학회지
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• 제49권6호
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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.

• 한국수소및신에너지학회논문집
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• 제31권1호
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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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• 제24권7호
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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.