• Korean Chemical Engineering Research
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• v.61 no.4
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• pp.604-610
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• 2023

The nitrogen reduction reaction (NRR), which produces NH₃ by reducing N₂ under ambient conditions, is attracting attention as a promising technology that can reduce energy consumption in industrial processes. We investigated the adsorption behaviors at various active sites on the Ni (100) surface, which is widely used among catalytic metal surfaces capable of adsorbing and activating N₂, based on density-functional theory calculations. We also investigated two N₂ adsorption structures, so-called end-on and side-on structures. We find that for the end-on case, N₂ is adsorbed on a top site, and the reaction proceeded in a distal pathway, while for the side-on case, N₂ is adsorbed on a bridge site, and the reaction proceeded with enzymatic pathway. Finally, this study provides insight into the adsorption of metal catalyst surfaces for the NRR reactions based on the calculated Gibbs free energy profiles of the thermodynamically most favorable pathways.

• Korean Chemical Engineering Research
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• v.47 no.4
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• pp.465-469
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• 2009

Characteristics of oxidation reaction of four lanthanide chlorides(Ce, Nd, Pr and $EuCl_3$) in a oxygen-eutectic(LiCl-KCl) salt bubble column was investigated. From the results obtained from the thermochemical calculations by HSC chemistry software, the most stable lanthanide compounds in the oxygen-used rare earth chlorides system were oxychlorides(EuOCl, NdOCl, PrOCl) and oxides($CeO_2$, $PrO_2$), which coincide well with results of the Gibbs free energy of the reaction. In this study, similar to the thermochemical results, regardless of the sparging time and molten salt temperature, oxychlorides for Eu, Nd and Pr and oxides for Ce and Pr were formed as a precipitant by a reaction with oxygen. The structure of the rare earth precipitates was divided into two shapes : small cubic(oxide) and large tetragonal (oxychloride) structures. The conversion efficiencies of the lanthanide elements to their molten salt-insoluble precipitates(or compound) were increased with the sparging time and temperature, and Ce showed the best reactivity. In the conditions of $650^{\circ}C$ of the molten salt temperature and 420 min of the sparging time, the conversion efficiencies were over 99% for all the investigated lanthanide chlorides.

• Journal of The Korean Society of Agricultural Engineers
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• v.57 no.1
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• pp.79-87
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• 2015

A thermochemical equilibrium model was constructed for predicting composition of synthesis gas in biomass gasification. The model included estimation of equilibrium constants using Gibbs free energy. After constructing the model, the results were compared with the experimental values and predictions from a previous model. Gas compositions were reasonably well agreed with them and showed effects of operational and fuel condition. When the reaction temperature increased, the lower heating values decreased due to the decrease in CH4 concentrations. The methane concentrations were lower than those observed in experimental results. The model was used to predict the gas composition and heating values for the cases of mixed fuel of charcoal and un-dry woodchips. Although downdraft gasifiers require fuels less than 15% of moisture contents, the model results indicated that the mixed fuel with charcoal and woodchips which had over 25% of moisture contents could be used in the downdraft gasifiers. It might be explained by increase in energy density resulting from mixing charcoal. The results imply that the efforts and costs for drying biomass fuels could be reduced by mixing charcoal or fuels with higher calorific values.

• Journal of the Korean Chemical Society
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• v.57 no.1
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• pp.25-34
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• 2013

The efficiency of three complex surfactants based on sunflower oil and nitrogen containing compounds as corrosion inhibitors for mild steel in $CO_2$-saturated 1% NaCl solution, has been determined by weight loss and LPR corrosion rate measurements. These compounds inhibit corrosion even at very low concentrations. The inhibition process was attributed to the formation of an adsorbed film on the metal surface that protects the metal against corrosive media. The inhibition efficiency increases with increasing the concentration of the studied inhibitors. Maximum inhibition efficiency of the surfactants is observed at concentrations around its critical micellar concentration (CMC). Adsorption of complex surfactants on the mild steel surface is in agreement with the Langmuir adsorption isotherm model, and the calculated Gibbs free energy values confirm the chemical nature of the adsorption. Energy dispersive X-ray fluorescence microscopy (EDRF) observations of the electrode surface confirmed the existence of such an adsorbed film.

• Nuclear Engineering and Technology
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• v.53 no.11
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• pp.3711-3716
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• 2021

The addition of ferric ferrocyanide (Prussian blue; PB) to adsorbents could enhance the adsorption performance of ¹³³Cs. Toward this goal, we present a heterogeneously integrated carbonaceous material platform consisting of PB in direct contact with CO₂-activated carbon filters (PB-CACF). The resulted sample retains 24.39% more PB than vice versa probed by the ultraviolet-visible spectrometer. We leverage this effect to capture ¹³³Cs in the aqueous environment via the increase in ionic strength and micropores. We note that the amount of PB was likely to be the key factor for ¹³³Cs adsorption compared with specific surface characteristics. The revealed adsorption capacity of PB-CACF was 21.69% higher than the bare support. The adsorption characteristics were feasible and spontaneous. Positive values of 𝜟H^o and 𝜟S^o show the endothermic nature and increased randomness. Based on the concept of capturing hazardous materials via hazardous materials, our work will be of interest within the relevant academia for collecting radionuclides in a sufficient manner.

• Applied Chemistry for Engineering
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• v.26 no.2
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• pp.210-216
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• 2015

Adsorption of brilliant blue FCF dye using coal based the granular activated carbon from aqueous solution was investigated. Batch experiments were carried out as a function of the adsorbent dose, initial concentration, contact time and temperature. The equilibrium adsorption data were fitted to Langmuir, Freundlich and Temkin models. The results indicate that Freundlich model provides the best correlation of the experimental data. Base on the estimated Freundlich constant (1/n = 0.129~0.212), this process could be employed as an effective treatment method. Adsorption data were modeled using the pseudo-first-order and pseudo-second-order kinetic equations. It was shown that the pseudo-second-order kinetic equation could describe well the adsorption kinetics. The negative Gibbs free energy value (-4.81~-10.33 kJ/mol) and positive enthalpy value (+78.59 kJ/mol) indicated that the adsorption was a spontaneous and endothermic process.

• Applied Chemistry for Engineering
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• v.26 no.5
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• pp.581-586
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• 2015

Adsorption of Safranin using granular activated carbon from aqueous solution was investigated. Batch experiments were carried out as a function of adsorbent dose, initial concentration, contact time and temperature. The equilibrium adsorption data were fitted to Langmuir, Freundlich and Dubinin-Radushkevich isotherm models. Based on an estimated Langmuir separation factor, $R_L=0.183{\sim}0.254$ and a Freundlich separation factor, 1/n = 0.518~0.547, this process could be employed as an effective treatment method. Adsorption data were also modeled using the pseudo-first and second-order kinetic equations. It was shown that the pseudo-second-order kinetic equation could best describe the adsorption kinetics. The negative Gibbs free energy (${\Delta}G=-3.688{\sim}-7.220kJ/mol$) and positive enthalpy (${\Delta}H=33.126kJ/mol$) indicated that the adsorption process was spontaneous and endothermic.

• Korean Chemical Engineering Research
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• v.52 no.4
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• pp.486-491
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• 2014

In this paper, the adsorption behavior and kinetic characteristics of cibacron brilliant red 3B-A from aqueous solution using granular activated carbon were investigated. The effect of various parameters such as adsorbent dose, pH, initial concentration, contact time and temperature on the adsorption system were studied. Base on the estimated Langmuir constant ($R_L$) and Freundlich constant (1/n), This process could be employed as effective treatment method. From the Temkin constant (B) and Dubinin-Radushkevich constant (E), This adsorption process is physical adsorption. From kinetic experiments, the adsorption process followed the pseudo second order model with good correlation. Base on the Gibbs free energy and enthalpy, the adsorption of cibacron brilliant red 3B-A onto granular activated carbon was physisorption and endothermic in nature.

• Korean Chemical Engineering Research
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• v.53 no.1
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• pp.64-70
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• 2015

Batch experiment studies were carried out for adsorption of congo red using granular activated carbon with various parameters such as activated carbon dose, pH, initial dye concentration, temperature and contact time. Equilibrium experimental data are fitted to the Langmuir, Freundlich, Temkin and Dubin-Radushkevich isotherm equations. From Freundlich's separation factor (1/n) estimated, adsorption could be employed as effective treatment method for adsorption of congo red from aqueous solution. Base on Temkin constant (B) and Dubinin-Radushkevich constant (E), this adsorption process is physical adsorption. Adsorption kinetics has been tested using pseudo-first order and pseudo second order models. The results followed pseudo second order model with good correlation. Adsorption process of congo red on granular activated carbon was endothermic (${\Delta}H$=42.036 kJ/mol) and was accompanied by decrease in Gibbs free energy (${\Delta}G$=-2.414 to -4.596 kJ/mol) with increasing adsorption temperature.

• Applied Chemistry for Engineering
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• v.28 no.2
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• pp.206-213
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• 2017

The adsorption of crystal violet dyes from aqueous solution using the granular activated carbon was investigated. Adsorption experiments were carried out as a function of the adsorbent dose, initial concentration, contact time and temperature. The adsorption characteristic of crystal violet followed Langmuir isotherm. Based on the estimated Langmuir separation factor ($R_L=0.02{\sim}0.106$), this process could be employed as an effective treatment (0 < $R_L$ < 1). The adsorption kinetics followed the pseudo second order model. The values of Gibbs free energy (-1.61~-11.66 kJ/mol) and positive enthalpy (147.209 kJ/mol) indicated that the adsorption process is a spontaneous and endothermic reaction. The isosteric heat of adsorption decreased with increasing of surface loading by the limited adsorbent-adsorbate interaction due to increased surface coverage.