• Journal of the Korean Physical Society
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• v.73 no.9
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• pp.1324-1328
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• 2018

By employing ab-initio total-energy and electronic-structure calculations based on the density-functional theory, we studied the effects of surface strain ${\varepsilon}_s$ on the adsorption properties of a Au adatom on defective MgO(001) surfaces with surface oxygen vacancies ($F_s$ centers). The formation energy of the $F_s$ center on MgO(001) varied very slightly in the region of ${\varepsilon}_s$ from -6% to -4% and monotonically decreased with the increase in ${\varepsilon}_s$, from -4% to +6%. As ${\varepsilon}_s$ increased, the adsorption energy ($E^{Fs}_{ads}$) of Au on the $F_s$ center of strained MgO(001) monotonically decreased and, in particular, showed a much larger decrease in $E^{Fs}_{ads}$ for a tensile surface strain of ${\varepsilon}_s$ > +4%. The surface strain dependence on the physical properties, such as the charge states, the spatial charge rearrangement, for Au on the $F_s$ center of strained MgO(001) surfaces was also analyzed. These results provide important physical information on the effects of surface strain on the adsorption of Au on MgO(001) surfaces with $F_s$ centers.

• Journal of Environmental Science International
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• v.17 no.5
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• pp.565-571
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• 2008

The surface properties of activated carbon modified by acids and base were studied. The influence of the surface chemistry on the adsorption of benzene and acetone vapor on modified activated carbons has been investigated The modified activated carbons were obtained by treatment with acetic acid ($CH_3COOH$), nitric acid ($HNO_3$) and sodium hydroxide (NaOH). The modified activated carbons had similar porosity but different surface chemistry and adsorption characteristics. The total surface acidity (sum of functional groups) of activated carbon (AC-AN) treated by nitric acid was 2.6 times larger than that of activated carbon (AC) before the acid treatment. Especially, carboxyl group was much developed by nitric acid treatment. The benzene equilibrium adsorption capacity of AC-AN decreased 20% more than that of AC. However, the acetone equilibrium adsorption capacity of AC-AN increased 20% more than that of AC because of the large increase of carboxyl group and acidity.

• Carbon letters
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• v.8 no.2
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• pp.101-107
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• 2007

Activated carbons were prepared by impregnation of crushed clean date pits in concentrated solutions of phosphoric acid or zinc chloride followed by carbonization in absence of air at $600^{\circ}C$. Steam-activated carbon was prepared by gasifying $600^{\circ}C$-carbonization product at $950^{\circ}C$ to a burn-off = 50%. KOH- activated carbon was prepared by impregnating date pitscarbonization product obtained at $450^{\circ}C$ in concentrated KOH solution followed by carbonization at $840^{\circ}C$. Textural properties of these carbons were determined from nitrogen adsorption at $-196^{\circ}C$ and the chemistry of the carbon surface was investigated by determination and of the surface carbon-oxygen (C-O) groups using bases of variable strength and dilute HCl. The adsorption of endosulphan at $27^{\circ}C$ on all the carbons prepared was undertaken. Adsorption of this pesticide at 32 and $37^{\circ}C$ was also undertaken for steam-activated and KOH-activated carbons. Phosphoric acid-activated carbons and steamactivated carbons are mainly microporous and have high surface concentration of C-O groups of acidic nature. Steamactivated and KOH-activated carbons exhibited surface areas > 1000 $m^2/g$ and contain micro and non-micrpores. The adsorption of endosulphan was related to the surface area of non-micropores and was retarded by the high concentration of surface C-O groups. The thermodynamic properties indicated the feasibility of the adsorption process and the possible regeneration of the carbon for further use.

• Carbon letters
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• v.4 no.1
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• pp.31-35
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• 2003

The specific adsorption behaviors of activated carbons (ACs) treated with 30 wt% $H_3PO_4$ or NaOH were investigated in the removals of NO or $NH_3$. The acid and base values were determined by Boehm's titration method. And, the surface properties of ACs were studied by FT-IR and XPS analyses. Also, $N_2/77K$ adsorption isotherm characteristics, including the specific surface area and micropore volume were studied by BET and t-plot methods, respectively. From the adsorption tests of NO and $NH_3$, it was revealed in the case of acidic treatment on ACs that the $NH_3$ removal was more effective due to the increase of acidic functional groups in carbon surfaces. Also, the NO removal was increased, in the case of basic treatment, due to the improvement of basic functional groups, in spite of significant decreases of BET's specific surface area and total pore volume. It was found that the adsorption capacity of ACs was not only determined by the textural characteristics but also correlated with the surface functional groups in the acid-base intermolecular interactions.

• Bulletin of the Korean Chemical Society
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• v.34 no.4
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• pp.1055-1060
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• 2013

The adsorption structures of threonine on the Ge(100) surface were investigated using core-level photoemission spectroscopy (CLPES) in conjunction with density functional theory (DFT) calculations. CLPES measurements were performed to identify the experimentally preferred adsorption structure. The preferred structure indicated the relative reactivities of the carboxyl and hydroxymethyl groups as electron donors to the Ge(100) surface during adsorption. The core-level C 1s, N 1s, and O 1s CLPES spectra indicated that the carboxyl oxygen competed more strongly with the hydroxymethyl oxygen during the adsorption reaction. Three among six possible adsorption structures were identified as energetically favorable using DFT calculation methods that considered the inter- and intra-bonding configurations upon adsorption onto the Ge(100) surface. These structures were O-H dissociated N dative inter bonding, O-H dissociated N dative intra bonding, O-H dissociation bonding. One of the adsorption structures: O-H dissociated N dative inter bonding was predicted to be stable in light of the transition state energies. We thus confirmed that the most favorable adsorption structure is the O-H dissociated N dative-inter bonding structure using CLPES and DFT calculation.

• Bulletin of the Korean Chemical Society
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• v.34 no.2
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• pp.569-573
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• 2013

In this study, activated carbon fabric was prepared from a cellulose-based polymer (viscose rayon) via a combination of physical and chemical activation (mixed activation) processes by means of $CO_2$ as a gasifying agent and surface and adsorption properties were evaluated. Experiments were performed to investigate the consequence of activation temperature (750, 800, 850 and $925^{\circ}C$), activation time (15, 30, 45 and 60 minutes) and $CO_2$ flow rate (100, 200, 300 and 400 mL/min) on the surface and adsorption properties of ACF. The nitrogen adsorption isotherm at 77 K was measured and used for the determination of surface area, total pore volume, micropore volume, mesopore volume and pore size distribution using BET, t-plot, DR, BJH and DFT methods, respectively. It was observed that BET surface area and TPV increase with rising activation temperature and time due to the formation of new pores and the alteration of micropores into mesopores. It was also found that activation temperature dominantly affects the surface properties of ACF. The adsorption of iodine and $CCl_4$ onto ACF was investigated and both were found to correlate with surface area.

• Carbon letters
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• v.9 no.1
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• pp.23-27
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• 2008

The adsorption and reduction of Cr (VI) to Cr (III) by surface modified activated carbon (AC) in an aqueous solution was studied. The effects of surface modifications on the properties of the carbons were investigated by the analysis of specific surface area, carbon surface pH, acid/base surface values and functional groups. In order to understand the Cr(VI) adsorption and reduction ratio from Cr(VI) to Cr(III), the Cr adsorption capacity of AC was also measured and discussed by using inductively coupled plasma and UV spectrophotometer. The modifications bring about substantial variation in the chemical properties whereas the physical properties such as specific surface area, pore volume and pore size distribution nearly were not changed. Total Cr adsorption efficiency of as-received activated carbon (R-AC) and nitric acid treated activated carbon (N1-AC and N2-AC) were recorded on 98.2, 99.7 and 100%. Cr(III) reduction efficiency of R-AC increased largely from 0.4% to 28.3% compared to N1-AC and N2-AC.

• Analytical Science and Technology
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• v.13 no.4
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• pp.433-439
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• 2000

Adsorption behaviors of Ni(II) ions were investigated using amorphous alumina as adsorbent. In the adsorption kinetic study, it was observed that Ni(II) ions were bound to the alumina surface in two adsorption stages, the rapid and slow adsorption stages. The rapid adsorption proceeded within 1 hr, thereafter the slow adsorption occurred. The results of adsorption isotherm experiments showed that the Ni(II) adsorption obeyed the Langmuir-Freundlich isotherm, and that the adsorption enhanced with increasing pH. The change in ionic strength did not exhibit a conspicuous trend in Ni(II) adsorption, thereby suggesting that the adsorption occurs through surface complexation rather than electrostatic interactions. The amounts of adsorption were measured with varying pH at three different Ni(II) concentrations under the condition of constant ionic strength, showing that with increasing Ni(II) concentration, the percentage of adsorption decreased and the adsorption edge was shifted to a higher pH value.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.08a
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• pp.197-197
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• 2011

In this study, in contrast with cases in which Scanning Tunneling Microscopy (STM) tip-induced reactions were instigated by the tunneling electrons, the local electric field, or the mechanical force between a tip and a surface, we found that the tungsten oxide (WO3) covered tungsten (W) tip of a STM acted as a chemical catalyst for the S-H dissociative adsorption of phenylthiol and 1-octanethiol onto a Ge(100) surface. By varying the distance between the tip and the surface, the degree of the tip-catalyzed adsorption could be controlled. We have found that the thiol head-group is the critical functional group for this catalysis and the catalytic material is the WO3 layer of the tip. After removing the WO3 layer by field emission treatment, the catalytic activity of the tip has been lost. 3-mercapto isobutyric acid is a chiral bi-functional molecule which has two functional groups, carboxylic acid group and thiol group, at each end. 3-Mercapto Isobutyric Acid adsorbs at Ge(100) surface only through carboxylic acid group at room temperature and this adsorption was enhanced by the tunneling electrons between a STM tip and the surface. Using this enhancement, it is possible to make thiol group-terminated surface where we desire. On the other hand, surprisingly, the WO3 covered W tip of STM was found to act as a chemical catalyst to catalyze the adsorption of 3-mercapto isobutyric acid through thiol group at Ge(100) surface. Using this catalysis, it is possible to make carboxylic acid group-terminated surface where we want. This functional group-selective adsorption of bi-functional molecule using the catalysis may be used in positive lithographic methods to produce semiconductor substrate which is terminated by desired functional groups.

• Journal of Korean Society for Atmospheric Environment
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• v.21 no.4
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• pp.471-478
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• 2005

The objective of this research is to improve adsorption efficiency of adsorbent made from MSWI (Municipal Solid Waste Incinerator) ny ash by $HNO_3$ activation. The acidity and the basicity were determined by Boehm's method and the surface structure was studied by BET method with N2 adsorption. The adsorption properties were investigated with benzene and MEK (Methylethylketone). $HNO_3$ activation can modify the surface property of an adsorbent such as specific surface area, pore volume, and functional group. According to the results, the specific surface area of the adsorbent was increased from $309.2m^2/g\;to\;553.2 m^2/g$ by activation. Also oxygen-containing functional groups were formed on it.