• Proceedings of the Korean Vacuum Society Conference
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• 2016.02a
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• pp.126-126
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• 2016

Understanding adsorption behavior organic molecules at oxide surfaces is very important for the application of organic-inorganic hybrid materials. Recently, monoethanolamine (MEA) adsorbed on $TiO_2$ surface has received great interests because it can lower the work function of $TiO_2$ in photo-electronic devices such as OLED and solar cells. In this study, we investigated the role of surface defects in adsorption behaviors of MEA at the rutile $TiO_2$ (110) surface by combined study of scanning tunneling microscopy and density functional theory calculations. Our results revealed that oxygen vacancy is the most stable adsorption site for MEA on $TiO_2$ (110) surface at low coverage. As coverage increases, the oxygen vacancies are occupied with the molecules and MEA molecules start to adsorb at Ti rows at higher coverages. Our results show that the defects at oxide surfaces and the intermolecular interactions are important factors for determining stable adsorption structure of MEA at $TiO_2$ (110) surfaces.

• Journal of the Korean Electrochemical Society
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• v.15 no.1
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• pp.54-66
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• 2012

The phase-shift method and correlation constants, which are unique electrochemical impedance spectroscopy techniques for studying the linear relationship between the phase shift ($90^{\circ}{\geq}-{\varphi}{\geq}0^{\circ}$) vs. potential (E) behavior for the optimum intermediate frequency ($f_o$) and the fractional surface coverage ($0{\leq}{\theta}{\leq}1$) vs. E behavior, are proposed and verified to determine the Frumkin, Langmuir, and Temkin adsorption isotherms and the related electrode kinetic and thermodynamic parameters. At Ni/0.5 M $H_2SO_4$ and 0.1M LiOH aqueous solution interfaces, the Frumkin and Temkin adsorption isotherms (${\theta}$ vs. E) of H for the cathodic hydrogen ($H_2$) evolution, interaction parameters (g), equilibrium constants (K), standard Gibbs energies (${\Delta}G^0_{\theta}$) of H adsorption, and rates of change (r) of ${\Delta}G^0_{\theta}$ with ${\theta}$ have been determined using the phase-shift method and correlation constants. A lateral repulsive interaction (g>0) between the adsorbed H species appears. The value of K in the alkaline aqueous solution is much greater than that in the acidic aqueous solution.

• Journal of the Korean Wood Science and Technology
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• v.51 no.5
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• pp.321-333
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• 2023

In this study, lignin, a lignocellulosic biomass, was chemically modified to produce polyethyleneimine-grafted lignin (PKL) with maximum hexavalent chromium [Cr(VI)] adsorption capacity. Changes in the physicochemical properties due to the cationization of lignin were confirmed through elemental analysis, Fourier transform infrared spectroscopy, and moisture stability evaluation. Alginate (Alg) beads containing PKL (Alg/PKL) were prepared by incorporating cationic lignin into the Alg matrix to apply the prepared PKL in a batch-type water treatment process. The optimal Alg/lignin mixing ratio was selected to increase the Cr(VI) adsorption capacity and minimize lignin elution from the aqueous system. The selected Alg/PKL beads exhibited an excellent Cr(VI) removal capacity of 478.98 mg/g. Isothermal adsorption and thermodynamic analysis revealed that the Cr(VI) removal behavior of the Alg/PKL beads was similar to that of heterogeneous chemical adsorption. In addition, the bulk adsorbent material in the form of beads exhibited adsorption behavior in three stages: surface adsorption, diffusion, and equilibrium.

• Proceedings of the Materials Research Society of Korea Conference
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• 2010.05a
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• pp.23.2-23.2
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• 2010

Researches on the drying of particle/polymer suspensions receive attentions in technical applications such as manufacturing display and batteries. In this study, the effect of polymers on drying behavior of silica/poly(vinyl alcohol) suspension was investigated in terms of suspension stability and stress development during drying. The effect of polymer adsorption was studied by changing pH. More strongly flocculated suspension with lower pH became more dispersed and close-packed film after drying. Evaluation of potential energy allows us to suggest that the adsorbed polymers which bridge the particles introduce steric repulsion and lead flocculated suspension to dispersed film. When the effect of adsorption kinetics was studied by changing the mixing time, the adsorption amount, characteristic stress and dried film density showed a similar behavior in the form of with a single characteristic time. It implies that the drying process can be determined by simple characteristic equation with a single time constant.

• Journal of the Optical Society of Korea
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• v.17 no.1
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• pp.10-15
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• 2013

Adsorption behavior of counterions under a Langmuir monolayer was investigated by sum-frequency generation (SFG) spectroscopy. By comparing SFG spectra of arachidic acid (AA) Langmuir monolayer/water interface with and without added salt, it was found that the simple trivalent cation $La^{3+}$ adsorbed on AA monolayer only when the carboxylic headgroups are charged (deprotonated), implying that counterion adsorption is induced by Coulomb interaction. On the other hand, metal hydroxide complex $Fe(OH)_3$ adsorbed even on a charge-neutral AA monolayer, indicating that the adsorption of iron hydroxide is due to chemical interaction such as covalent or hydrogen bonding to the headgroup of the molecules at the monolayer.

• Corrosion Science and Technology
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• v.21 no.1
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• pp.21-31
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• 2022

Potentiodynamic polarization, EIS measurements, quantum chemical calculations, and molecular dynamic simulations were used to investigate the corrosion behavior of mild steel in 0.5 M aqueous hydrochloric acid medium in the presence or absence of nystatin drug. Potentiodynamic tests suggested that this molecule could act as a mixed inhibitor due to its adsorption on the mild steel surface. The objective of this study was to exploit theoretical calculations to gain a better understanding mechanism of inhibition. Calculating the adsorption behavior of the investigated molecule on Fe (1 1 0) surface was accomplished using Monte Carlo simulation. Molecules were also investigated using Density Functional Theory (DFT), specifically PBE functional, in order to identify the link between molecular structure and corrosion inhibition behavior of the compound under investigation. Adsorption energies between nystatin and iron were estimated more accurately by utilizing Molecular Mechanics calculation with Periodic Boundary Conditions (PBC). Estimated theoretical parameters significantly assisted our understanding of the corrosion inhibition mechanism exhibited by this molecule. They were found to be in accord with experimental results.

• Bulletin of the Korean Chemical Society
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• v.19 no.3
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• pp.324-327
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• 1998

The mechanisms of Cu2+ adsorption onto goethite, hematite and kaolinite are different. Goethite and hematite showed a similar adsorption behavior (ionic-strength independent), but kaolinite gave somewhat different result (ionic-strength dependent). These experimenal results were successfully simulated using a surface complexation model, TLM, which defines the inner- or outer-sphere complex. The chemical nature of Cu2+ adsorption onto kaolinite was qualitatively identified by EPR spectroscopy.

• Journal of Environmental Science International
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• v.21 no.5
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• pp.623-631
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• 2012

The adsorption behavior of Eosin Y on activated carbon (AC) in batch system was investigated. The adsorption isotherm could be well fitted by the Langmuir adsorption equation. The kinetics of adsorption followed the pseudo-second-order model. The temperature variation was used to evaluate the values of free energy (${\Delta}G^{\circ}$), enthalpy (${\Delta}H^{\circ}$) and entropy (${\Delta}S^{\circ}$). The positive value of enthalpy change ${\Delta}H^{\circ}$ for the process confirms the endothermic nature of the process and more favourable at higher temperature, the positive entropy of adsorption ${\Delta}S^{\circ}$ reflects the affinity of the AC material toward Eosin Y and the negative free energy values ${\Delta}G^{\circ}$ indicate that the adsorption process is spontaneous. With the increase of the amount of AC, removal efficiency of Eosin Y was increased, but adsorption capacity was decreased. And adsorption capacity was increased with the decrease of particle size. With the increase of the amount of AC, removal efficiency of Eosin Y was increased, but adsorption capacity was decreased. And adsorption capacity was increased with the decrease of particle size.

• Journal of the Korean Society of Safety
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• v.12 no.3
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• pp.97-105
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• 1997

Mo-99(Molybdenum) is the only source of Tc-99m(Technetium) which is most frequently used in nuclear medical diagnostics and the demand is on the increase recently. Separation and refining of Mo-99 was investigated by adsorption and desorption on alumina. At pH=0.63, adsorption isotherm of Mo was fitted by Redlich ＆ Peterson equation using the adsorption experimental data. It was found that the pore diffusion model ($D_p=1.4{\times}10^{-6}cm^2/s, K_f/=0.4 cm/s$) agreed well with batch adsorption experimental data. RTDs(Residence Time Distributions ) were measured and axial dispersion coefficients were obtained in the fixed bed absorber according to the changes of the flow rate using 0.05% -NaCl. From the adsorption experimental data, it was shown that the behavior of breakthroughs depended on flow rate. Mo recovery yield was increased as adsorption flow rate was increased and desorption flow rate was decreased.

• Journal of Korean Society on Water Environment
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• v.25 no.3
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• pp.459-463
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• 2009

The adsorption features of malachite green onto activated carbon have been investigated for its treatment from aqueous solution. The influential factors were examined the initial concentration of malachite green, reaction temperature, and pH. Under experimental conditions, adsorption equilibrium of malachite green was attained within 2 hr after the adsorption started. The adsorption reaction of malachite green followed the pseudo-second order rate model, and the adsorption rate constants(k2) decreased with increasing initial concentrations of malachite green. Adsorption behavior of malachite green on activated carbon was found to follow the Freundlich model well in the initial adsorbate concentration range. With increase in temperature, the adsorbed amount of malachite green at equilibrium increased, which indicate that the adsorption reaction was endothermic reaction. Thermodynamic parameters for malachite green adsorption reaction were estimated at varying temperatures, and in the pH range of 2-10, adsorption of malachite green increased.