• Environmental Engineering Research
• /
• v.16 no.1
• /
• pp.35-39
• /
• 2011

An integrated gasification combined cycle (IGCC) system has been attracting attention due to its increased energy conversion efficiency and ability to treat various carbonaceous materials. IGCC is also expected to play an important role in the future supply of hydrogen energy. The use of a palladium-based membrane to separate the hydrogen from the synthesis gas stream has been intensively studied due to its exceptional hydrogen-separating capability. However, theoretical research on hydrogen separation is still an unfamiliar area in Korea. First-principle density functional theory was applied in this study to investigate the dissociative adsorption of hydrogen onto a palladium surface. The stability of hydrogen on the surface was theoretically evaluated with various adsorption configurations, partial pressures and temperatures. Further theoretical and experimental studies were also suggested to find a more hydrogen-selective material.

• Bulletin of the Korean Chemical Society
• /
• v.25 no.9
• /
• pp.1314-1320
• /
• 2004

The adsorption and configuration of CO molecules adsorbed on W (110) and W (100) surfaces have been calculated by the atomic superposition and electron delocalization molecular orbital (ASED-MO) method. Referred to as the ASED-MO method, it has been used in the present study to calculate the geometries, binding energies, vibrational frequencies, orbital energies, reduced overlap population (ROP), and charges. From these results adsorption properties of ${\alpha}$-state and ${\beta}$-state were deduced. The calculated binding energies are in good agreement with the experimental result. On the W (110), the calculated average binding energies are 2.56 eV for the end-on configuration and 3.20 eV for the lying-down configuration. Calculated vibrational frequency is 1927 $cm^{-1}$ at a 1-fold site and 1161 $cm^{-1}$ at a long-bridge (2) site. These results are in reasonable agreement with experimental values. On the W(100) surface, calculated average binding energies of the end-on and the lying-down are 2.54 eV and 4.02 eV respectively. The differences for binding energy and configuration on the surfaces are explained on the basis of surface-atom coordination and atom-atom spacing. In the favored lyingdown CO configuration on the W(110) and W(100) surfaces, 4 ${\sigma}$ and 1 ${\pi}$ donation interactions, coupled with the familiar 5 ${\sigma}$ donation to the surfaces and back-donations to the CO 2 ${\pi}^{\ast}$ orbital, are responsible for adsorption to the surface.

• Korean Chemical Engineering Research
• /
• v.61 no.4
• /
• pp.598-603
• /
• 2023

Electrochemical ammonia production using catalysts offers a promising alternative to the conventional Haber-Bosch process, allowing for ambient temperature and pressure conditions, environmentally friendly operations, and high-purity ammonia production. In this study, we focus on the nitrogen reduction reactions occurring on the surfaces of ruthenium catalysts, employing first-principles calculations. By modeling reaction pathways for nitrogen reduction on the (0001) and (1000) surfaces of ruthenium, we optimized the reaction structures and predicted favorable pathways for each step. We found that the adsorption configuration of N₂ on each surface significantly influenced subsequent reaction activities. On the (0001) surface of ruthenium, the end-on configuration, where nitrogen molecules adsorb perpendicularly to the surface, exhibited the most favorable N₂ adsorption energy. Similarly, on the (1000) surface, the end-on configuration showed the most stable adsorption energy values. Subsequently, through optimized hydrogen adsorption in both distal and alternating configurations, we theoretically elucidated the complete reaction pathways required for the final desorption of NH₃.

• Journal of Electrochemical Science and Technology
• /
• v.12 no.1
• /
• pp.92-100
• /
• 2021

In this study, the use of waste food grade aluminium foil and mild steel as a sacrificial electrode in an electrocoagulation system was developed to remove reactive red 111 from wastewater. The effect of different parameters like pH, current density, electrode material, and different electrode configurations was investigated. Optimum operating conditions for maximum COD removal were determined as, 6 mA/㎠ current density and 30 min at 5 pH for aluminium foil and 7 pH for mild steel. Maximum COD reduction obtained at optimum conditions using monopolar 4 electrodes, monopolar 2 electrodes and bipolar electrode configuration were 96.5%, 89.3%, and 90.2% for Mild steel as a sacrificial electrode and 92.1%, 84.2%, and 88.6% for aluminium foil as a sacrificial electrode. The consumption of electrode and energy for both the electrodes of different configurations were calculated and compared. Using batch experimental data, a continuous-flow reactor was developed. Sludge analysis using Fourier Transform Infra-Red Spectroscopy (FTIR) analysis was done. Different adsorption kinetic models and isotherms were developed and it was found that pseudo second-order model and Langmuir isotherm fit best with the experimental data obtained.

• Journal of Korean Society of Environmental Engineers
• /
• v.35 no.7
• /
• pp.457-463
• /
• 2013

The removal of sulfonamide antibiotics (SAs) by activated carbon was investigated by using granular activated carbon (GAC) tests and density functional theory (DFT) simulations. The GAC absorption tests show the removal efficiency of 68.4~90.7% and 99.0~99.9% in 1 and 24 hours, respectively. In both GAC tests, the removal efficiency of sulfamethazine (SMZ) was the highest followed by those of sulfathiazole (STZ) and sulfamethoxazole (SMTZ): SMZ > STZ > SMTZ. In DFT adsorption simulations, we found that the 4-aminobenzenesulfonamide parts of SMZ and STZ and the 3-methyl-1,2-oxazol-5-amine part of SMTZ are preferentially adsorbed on the edges of graphene model, provided that the adsorbates keep their structures without dissociation upon adsorption process. The adsorption energies of SMZ, STZ, and SMTZ are -4.91, -4.64, and -4.62 eV, respectively. This adsorption strength (SMZ > STZ > STMZ) agrees with the trend of the removal efficiency of SAs by GAC. In addition, dissociative adsorption configurations of SAs are discussed.

• Proceedings of the Korean Vacuum Society Conference
• /
• 2010.08a
• /
• pp.272-272
• /
• 2010

The structural and electronic properties of $XAu_{16^-}$ (X = S or O) have been studied by the scalar relativistic all-electron density functional calculations, in which a particular attention is paid to the stability of various $XAu_{16^-}$ structures. We find that an X-encapsulated golden cage ($XAu_{16^-}$) represents an ionic character whereas in the other structures, adsorption characters are represented by covalent bonding. Especially, in S@$Au_{16^-}$, electrons are donated from the S atom to $Au_{16^-}$. The most stable $XAu_{16^-}$ structures exhibit a small HOMO-LUMO energy gap, indicating that they could be chemically reactive. We also calculated the activation energy barriers of the transition between the most stable exohedral and endohedral adsorption configurations as well as their reaction energies. Our results demonstrate that the activation barrier in the $OAu_{16^-}$ is lower than in $SAu_{16^-}$. This is associated with the smaller atomic radius of oxygen than that of sulfur.

• Bulletin of the Korean Chemical Society
• /
• v.33 no.1
• /
• pp.159-166
• /
• 2012

We have introduced the Pickering emulsion systems to generate novel confining geometries for the selforganization of monodisperse polymer microspheres using nanoparticle-stabilized emulsion droplets encapsulating the building block particles. Then, through the slow evaporation of emulsion phases by heating, these microspheres were packed into regular polyhedral colloidal clusters covered with nanoparticle-stabilizers made of silica. Furthermore, polymer composite colloidal clusters were burnt out leaving nonspherical hollow micro-particles, in which the configurations of the cluster structure were preserved during calcination. The selfassembled porous architectures in this study will be potentially useful in various applications such as novel building block particles or supporting materials for catalysis or gas adsorption.

• Bulletin of the Korean Chemical Society
• /
• v.32 no.10
• /
• pp.3614-3617
• /
• 2011

A density functional theory method with the local basis set was employed to perform slab calculations to study thiolate-induced surface reconstruction structures of butylthiolates (ButS) with c($4{\times}2$) superlattice of the Au(111) surface. The slab calculations indicate that the most stable adsorption structure is the ButS-Au (adatom)-SBut complex form, which is in good agreement with the reported experiments and theoretical results for thiolates with shorter alkyl chains. The cis form of ButS-Au (adatom)-SBut motifs is preferred by 0.11 eV with respect to the trans form, and by 0.15 eV over the mixed cis-trans configurations due to the steric hindrance between adjacent butyl groups. It appears that the motif of Au adatom on the Au(111) surface is favored even for butylthiolate.

• Journal of the Korean Applied Science and Technology
• /
• v.33 no.1
• /
• pp.67-74
• /
• 2016

The Prussian Blue Analogue(PBA) has three dimensional structure and the metal - organic framework material, and it has a variety configurations depending on the type of organic ligands. PBA has been receving an attention in the fields of biosensors, optical, catalytic, and hydrogen storage device. Also, it is an environmental friendly substance with a chemical stability. In addition, PBA is widely used in the filed of adsorption art since we can adjust the size of the fine pores. In this study, we synthesized $Mn_3[Fe(CN)_6]_2$, an organometallic framework chains by using a hydrothermal synthesis method. We used $K_4[Fe(CN)_6]$ and $MnCl_2$ as precursors. We also produced a manganese iron oxide, by baking the synthesized material. The effect of the size and shape of the particles was examined by controling pH of the precursor solution, the molar concentration of the precursor, and reaction time as the experimental variables. Synthesized absorbent was analyzed by XRD, SEM, FT-IR, UV-Vis, and TG / DTA to evaluate the adsorption properties of several dyes.

• Clean Technology
• /
• v.29 no.3
• /
• pp.217-226
• /
• 2023

The amount of hydrogen adsorbed in arrays of single walled carbon nanotubes (SWNTs) was studied as a function of nanotube diameter and distance between the nearest-neighbor nanotubes on square arrangements using a grand canonical Monte Carlo simulation. The influence of the geometry of a triangle array with the same diameters and distances was also studied. Hydrogen-carbon and hydrogen-hydrogen interactions were modeled with Lennard-Jones potentials for short range interactions and electrostatic interactions were added for hydrogen-hydrogen pairs to consider quantum contributions at low temperatures. At 194.5 K, Type I isotherms for large-diameter SWNTs and Type IV isotherms without hysteresis between adsorption and desorption processes for wider tube separations were observed. At 200 bars, the gravimetric hydrogen storage capacity of the SWNTs was reached or exceeded the US Department of Energy (DOE) target, but the volumetric capacity was about 70% of the DOE target. At 77 K, a two-step adsorption was observed, corresponding to a monolayer formation step followed by a condensation step. Hydrogen was adsorbed first to the inner surface of the nanotubes, then to the outer surface, intratubular space and the interstitial channels between the nanotube bundles. The simulation indicated that SWNTs of various diameters and distances in a wide range of configurations exceeded the DOE gravimetric and volumetric targets at under 1 bar.