• Journal of Korean Society of Water and Wastewater
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• v.22 no.2
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• pp.251-257
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• 2008

Food compost, having a higher organic contents than soil, could be an alternative material to prevent the proliferation of heavy metals contamination in soil. In this study we used a convection-dispersion local equilibrium sorption model(CDE) and a two-site non-equilibrium sorption model to find the effects on the adsorption and transportation of Pb by mixing food compost with soil and we also tried to find the effect of velocity and concentration of the injected solution on the characteristics of Pb. We measured Pb concentrations in injection-liquid and in effluent, and then applied them to CXTFIT program. As a result of column experiments, some parameters(D, R, ${\beta}$, ${\omega}$) used in two-site non-equilibrium adsorption model were obtained. Characteristics of Pb adsorption and transport were analyzed using the parameters(D, R, ${\beta}$, ${\omega}$) obtained from the CXTFIT program, We could know that mixed soil with food compost showed a higher adsorption capacity from the retardation factor(R) calculated from the breakthrough curve(BTCs) of Pb. Rs of soil and mixed soil are 20.45, 37.45 respectively, indicating that the adsorption and the transportation characteristics could be accessed quantitatively by using of two-site non-equilibrium adsorption model.

• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.408-411
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• 2015

Trilayer graphene에 비활성기체 중 하나인 Ne 원자가 어떤 영향을 미치는지에 대해 density functional theory calculation을 이용해서 연구하였다. ABA stacked trilayer graphene의 $4{\times}4$ super cell에서 top surface에 adsorption되는 경우와 trilayer 내부에 intercalation 되는 경우에 대하여 energy를 계산하여 Ne 원자들의 안정한 위치를 찾았다. Adsorption의 경우 hollow site가 가장 안정하였고 intercalation의 경우에도 top layer의 hollow site의 아래가 가장 안정하였다. 또한 Ne 원자 2개가 adsorption되는 경우의 adsorption energy를 통하여 Ne 원자들 사이의 상호작용을 예측하였다.

• Journal of Environmental Science International
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• v.8 no.2
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• pp.211-219
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• 1999

Surface complexation models(SCMs) have been performed to predict metal ion adsorption behavior onto the mineral surface. Application of SCMs, however, requires a self-consistent approach to determine model parameter values. In this paper, in order to determine the metal ion adsorption parameters for the triple layer model(TLM) version of the SCM, we used the zeta potential data for Zeolite and Kaolinite, and the metal ion adsorption data for Pb(II) and Cd(II). Fitting parameters determined for the modeling were as follows ; total site concentration, site density, specific surface area, surface acidity constants, etc. Zeta potential as a new approach other than the acidic-alkalimetric titration method was adopted for simulation of adsorption phenomena. Some fitting parameters were determined by the trial and error method. Modeling approach was successful in quantitatively simulating adsorption behavior under various geochemical conditions.

• Korean Chemical Engineering Research
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• v.44 no.5
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• pp.460-467
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• 2006

Adsorption experiments for $H_2$, $CO_2$, CO, and their binary mixtures on zeolite 5A were performed by static volumetric method. Experimental data were obtained at temperatures of 293.15, 303.15 and 313.15 K and at pressures to 25 atm. The parameters obtained from single component adsorption isotherm. Multicomponent adsorption equilibria could be predicted and compared with experimental data. Langmuir isotherm, Langmuir-Freundlich isotherm and Dual-Site Langmuir isotherm be used to predict the experimental results for binary adsorption equilibria of $CO_2/CO$ and $H_2/CO_2$ on zeolite 5A. Dual-Site Langmuir isotherm showed the best agreement with the experimental results.

• Bulletin of the Korean Chemical Society
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• v.33 no.6
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• pp.1867-1872
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• 2012

The 5-parameter Morse potential (5-MP) method for the interaction between O atom and Cr surfaces is constructed in the present work. The adsorption of O on Cr (100), (110), (111), and (211) surfaces are studied with 5-MP in detail. The fourfold hollow site of the Cr (100) surface is favored for O atom. On Cr (110), quasithreefold site is favored with the parallel frequencies (the frequencies of O atom paralleling the metal surface) of 342 and 538 $cm^{-1}$, and perpendicular frequency (the frequency of O atom perpendicular to the metal surface) at 526 $cm^{-1}$. On Cr (111), the most favored mode for O atom is found to be the quasi-threefold site with the perpendicular frequency at 553 $cm^{-1}$ and the parallel frequencies at 253 and 399 $cm^{-1}$. According to our calculation results, we speculate the most preferred mode for O adsorption on Cr (211) surface is the quasithreefold site with the perpendicular frequency at 583 $cm^{-1}$ and the parallel frequencies at 449 and 185 $cm^{-1}$.

• Bulletin of the Korean Chemical Society
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• v.14 no.2
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• pp.244-250
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• 1993

The interaction of 1,3,5-trithian molecule with Ag(111) surface is studied employing Extended Huckel method. The Ag(111) surface is modeled by the three layer metal clusters composed of 43 Ag atoms. We assume that the 1,3,5-trithian is lying flat on Ag(111) surface in the chair conformation. The geometry of 1,3,5-trithian itself is assumed to be the same as in the gas phase, which is obtained through the AM1 SCF-MO calculation with full geometry optimization. The calculation for 3-fold site adsorption leads to the weakening of C-S bond, which is compatible with the observed 5 cm$^{-1}$ decrease of the C-S stretching frequency upon surface adsorption, while the on-top site adsorption leads to strengthening of C-S bond. The major component of the C-S bond of trithian is S $3p_{pi}\;(S\;3p_x+S\;3p_y)$ and therefore only the 3-fold site adsorption causes the weakening of this bond. In addition, it is found that the trithian molecule binds to the 3-fold site more strongly.

• Journal of the Korean Vacuum Society
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• v.5 no.4
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• pp.301-308
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• 1996

The heat of desorption and the work function change induced by nitrogen adsorption on the slepped tungstein surface plants, W(210) and W(310), are measured using the Field Electron Emission Microscope(FEM). The adsoption sites are predicted from the Thermal Desortion Spectra(TDS). The wirk function change of both W(210) and W(310) planes increase as increasing the nitrogen dose and saturates at the nitrogen dose about 5 Langmuir to 0.29 eV and 0.20 eV respectively. We find three adsorption site on each plane for the low dose range. The TDS result shows that the intensity of $\alpha_1$ state on W(310) is much stronger than that of $\alpha_1$ state on W(210), and the direction of nitrogen dipole moment adsorbed on the sites correspond to $\alpha_1$ and $\beta_2$ state on W(210) and W(310) planes are in the opposite direction to that of the equivalent states on W(100) plane. From this observation we can predict the relative atomic position in the z-direction (perpendicular direction to the surface) of nitrogen molecules/atoms adsorbed on these sites.

• Journal of Korean Society of Environmental Engineers
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• v.27 no.10
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• pp.1043-1051
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• 2005

In this stduy, adsorption and transport characteristics of Fe in the soil were investigated using convection-dispersion local equilibrium sorption model and two-site non-equilibrium sorption model. In batch experiments with different Fe concentration, characteristics of Fe adsorption was investigated using Freundlich and linear isotherm. Column experiments with different flow rate, organic matter content md Fe concentration were also carried out. We measured Fe concentrations in injection-liquid and in effluent, and then applied them to CXTFIT program. As a result of column experiments, some parameters(D, R, ${\beta}$, ${\omega}$) used in two-site non-equilibrium adsorption model were obtained. Characteristics of Fe transport were analyzed using the parameters(D, R, ${\beta}$, ${\omega}$) obtained from the CXTFIT program, Consequently, characteristics of Fe transport in the soil were predicted through two-site non-equilibrium adsorption model.

• 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.

• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.464-466
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• 2014

We investigate the effect of hydrogen on adsorption of hydrocarbon molecules on graphene with density functional theory (DFT) calculations. In this study, we calculate the binding energies of hydrogen molecule, carbon atom and other hydrocarbon fragments such as CHx (x=1, 2, 3, 4) on graphene to find the most stable adsorption site. Then, to study the effect of hydrogen, we investigate the adsorption of hydrocarbon fragments in the presence of hydrogen atoms on graphene.