• 한국신재생에너지학회:학술대회논문집
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• 2005.11a
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• pp.634-637
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• 2005

Hydrogen adsorption mechanism onto the porous metal-organic frameworks (MOFs) has been studied by density functional theory calculation. The selected functionals for the predict ion of interact ion energies between hydrogen and potential adsorption sites of MOF was utilized after the evaluation with the various functionals for interaction energy of $H_2C_6H_6$ model system the adsorption energy of hydrogen molecule into MOF was investigated with the consideration of the favorable adsorption sites and the orientations. We also calculated the second favorable adsorption sites by geometry optimization using every combination of two first absorbed hydrogen molecules. Based on the calculation of first and second adsorption sites and energies, the hydrogen adsorption into MOF follows a cooperative mechanism in which the initial metal sites initiate the propagation of the hydrogen adsorption on the whole frameworks. In addition, it was found that the interaction strength between the simple benzene ring with hydrogen is significantly reinforced when the benzene ring has been incorporated into the framework of MOFs.

• 한국신재생에너지학회:학술대회논문집
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• 2011.05a
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• pp.157.2-157.2
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• 2011

In this work, we prepared Mg nanoparticles loaded graphite oxide (Mg-G) as a function of Mg content in order to investigate hydrogen storage behaviors. The structure and morphology of the Mg-G samples were characterized by X-ray diffraction (XRD) and field emission scanning electron microscopy (FE-SEM). The textural properties of the samples were evaluated using $N_2$/77 K adsorption isotherms. The hydrogen adsorption capacities were investigated at 298 K/10 MPa. As a result, the hydrogen adsorption capacities of the Mg-G were enhanced with increasing the Mg content. Therefore, it was found that the presence of Mg on graphite surfaces created hydrogen-favorable sites, resulting in enhancing the hydrogen adsorption capacity.

• Bulletin of the Korean Chemical Society
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• v.23 no.3
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• pp.395-399
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• 2002

The voltammetric behavior of spontaneously adsorbing Mo layers on Pt(111) and Pt(100) electrodes has been studied to estimate the number of electrons involved in the electrochemical processes of spontaneously adsorbed Mo and the number of the bloc ked Pt sites for hydrogen adsorption. On Pt(111) and Pt(100) surfaces, the spontaneously adsorbed Mo layers showed redox peaks at 0.10 V and 0.15 V, respectively, and continuous current-potential waves in the conventional hydrogen region. Since the potential range of the Mo redox processes on both surfaces overlapped partially with the potential range of hydrogen adsorption, the variation in the ratio of the total charge of Mo and H ($Q_H$ +$Q_{MO}$) to the hydrogen charge of clean Pt electrode ($Q_H^0$) was analyzed. From the analysis, six electrons were estimated to be involved in the electrochemical processes of the spontaneously adsorbed Mo, and four Pt sites for hydrogen adsorption were calculated to be blocked by one adsorbed Mo atom. Based on these figures and the pH dependence of the Mo redox processes, we have proposed an electrochemical equation for the spontaneously adsorbed Mo. This electrochemical equation led us to conclude that the saturation coverage of the spontaneously adsorbed Mo is 0.25. The coverage of Mo less than 0.25, however, could not be determined voltammetrically due to the convolution of the charges of Mo and H.

• Bulletin of the Korean Chemical Society
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• v.33 no.9
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• pp.3033-3038
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• 2012

The hydrogen storage mechanism of graphite was studied by measuring the electrical resistance change. Graphite was expanded and activated to allow for an easy hydrogen molecule approach and to enlarge the adsorption sites. A vanadium catalyst was simultaneously introduced on the graphite during the activation process. The hydrogen storage increased due to the effects of expansion, activation, and the catalyst. In addition, the electrical resistance of the prepared samples was measured during hydrogen molecule adsorption to investigate the hydrogen adsorption mechanism. It was found that the electrical resistance changed as a result of the easy hydrogen molecule approach, as well as of the adsorption process and the catalyst. It was also notable that the catalyst improved not only the hydrogen storage capacity but also the speed of hydrogen storage based on the response time. The hydrogen storage mechanism is suggested based on the effects of expansion, activation, and the catalyst.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.08a
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• pp.203-203
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• 2011

The importance of stepped single-crystal surfaces as model catalysts has been well recognized [1]. We re-investigated the adsorption properties of $H_2$ and CO, most important species in platinum-based catalysts, on nearly defect-free and highly stepped surfaces of one and the same Pt(111) crystal. While both being symmetric and single-peaked from the nearly defect-free surface, temperature-programmed desorption (TPD) spectra from the highly stepped surface saturated at 90 K with H and CO were triply- and doubly-peaked, respectively. Once pre-adsorbed, CO preempted step and then terrace sites, inhibiting the dissociative $H_2$ adsorption completely. Pre-adsorbed H inhibited the CO adsorption on terrace sites only, leaving defect sites intact for CO adsorption even at the saturation H precoverage. On defect-free Pt(111), while pre-adsorbed CO inhibited the dissociative $H_2$ adsorption completely, pre-adsorbed H could not inhibit the CO adsorption completely. These intriguing, but interesting results are discussed in terms of energetics/kinetics and the role of surface step sites in the dissociative adsorption of $H_2$ on Pt(111) [2].

• 한국신재생에너지학회:학술대회논문집
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• 2009.06a
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• pp.765-768
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• 2009

In this work, we prepared the activated multi-walled carbon nanotubes (Acti-MWNTs) with well developed physical surface structures, high specific surface area, and higher adsorption capacity by a physical activation process, in order to enhance the hydrogen storage capacity. The Acti-MWNTs' changes in the crystalline phase and in their lattice distortions were characterized by X-ray diffraction (XRD). The textural properties of the Acti-MWNTs were investigated by a nitrogen adsorption isotherms by Brunauer-Emmett-Teller (BET) equation and Harvath-Kawazoe (H-K) calculation, respectively. The hydrogen storage capacity of the Acti-MWNTs was investigated by BEL-HP at 298 K/100 bar. The hydrogen storage capacity of the Acti-MWNTs was improved with the physical activation, resulted from the formation of new hydrogen-favorable sites on the Acti-MWNT surfaces. In conclusion, the physical activation was one of the effective method to enhance the hydrogen storage capacity of the MWNTs.

• 한국신재생에너지학회:학술대회논문집
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• 2010.11a
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• pp.113.2-113.2
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• 2010

We report that the novel covalent organic frameworks (COFs) are capable of reversibly providing an extremely high uptake capacity of carbon dioxide and hydrogen at room temperature. These COFs are designed based on the multiscale simulations approach via the combination of ab initio calculations and force-field calculations. For this goal, we explore the adsorption sites of carbon dioxide and hydrogen on COFs, their porosity, as well as carbon dioxide adsorption isotherms. We identify the binding sites and energies of $CO_2$ on COFs using ab initio calculations and obtain the carbon dioxide adsorption isotherms using grand canonical ensemble Monte Carlo calculations. Moreover, the calculated adsorption isotherms are compared with the experimental values in order to build the reference model in describing the interactions between the $CO_2/H_2$ and the COFs and in predicting the $CO_2$ and $H_2$ adsorption isotherms of COFs. Finally, we design three new COFs, 2D COF-05, 3D COF-05 (ctn), and 3D COF-05 (bor), for the high capacity $CO_2/H_2$ and $H_2$ storage.

• Journal of the Korean Electrochemical Society
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• v.4 no.1
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• pp.14-20
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• 2001

The Langmuir adsorption isotherms of the under-potentially deposited hydrogen (UPD H) and the over-potentially deposited hydrogen (OPD H) at the single crystal Pt(100)/0.5 M $H_2SO_4$ and 0.5 M LiOH aqueous electrolyte interfaces have been studied using the phase-shift method. The phase-shift profile $({-\varphi}\;vs.\;E)$ for the optimum intermediate frequency can be used as a useful method to estimate the Langmuir adsorption isotherm $(\theta\;vs.\;E)$ at the interfaces. The equilibrium constant (K) for the OPD H and the standard free energy $({\Delta}G_{ads})$ of the OPD H at the Pt(100)/0.5M $H_2SO_4$ aqueous electrolyte interface are $1.5\times10^{-4}$ and 21.8 kJ/mol, respectively. At the Pt(100)/0.5 LiOH aqueous electrolyte interface, K transits from 1.9(UPD H) to $6.8\times10^{-6}$(OPD H) depending on the cathode potential (E) and vice versa. Similarly, ${\Delta}G_{ads}$ transits -1.6 kJ/mol (UPD H) to 29.5 kJ/mol (OPD H) depending on E and vice versa. The transition of K and ${\Delta}G_{ads}$ is attributed to the two distinct adsorption sites of the UPD H and OPD H on the Pt(100) surface. The UPD H and the OPD H at the Pt(100) interfaces are the independent processes depending on the H adsorption sites rather than the sequential processes for the cathodic $H_2$ evolution reactions.

• Carbon letters
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• v.12 no.3
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• pp.171-176
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• 2011

Polyacrylonitrile-based carbon nanofibers (CNFs) containing Ti and Mn were prepared by electrospinning. The effect of metal content on the hydrogen storage capacity of the nanofibers was evaluated. The nanofibers containing Ti and Mn exhibited maximum hydrogen adsorption capacities of 1.6 and 1.1 wt%, respectively, at 303 K and 9 MPa. Toward the development of an improved hydrogen storage system, the optimum conditions for the production of metalized CNFs were investigated by characterizing the specific surface areas, pore volumes, sizes, and shapes of the fibers. According to the results of Brunauer-Emmett-Teller analysis, the activation of the CNFs using potassium hydroxide resulted in a large pore volume and specific surface area in the samples. This is attributable to the optimized pore structure of the metal-containing polyacrylonitrile-based electrospun CNFs, which may provide better sites for hydrogen adsorption than do current adsorbates.

• Transactions of the Korean hydrogen and new energy society
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• v.33 no.1
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• pp.105-112
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• 2022

Copper (Cu)-based catalysts have been widely used in a methanol steam reforming (MSR) reaction for hydrogen production for air-independent propulsion (AIP) applications and their good catalytic activities have attracted much attention. However, the agglomeration of the catalytic active site Cu causes deteriorating the catalytic performance and suppression of Cu agglomeration is a crucial issue in the AIP applications that the MSR system is typically operated at 250-300℃ for a long time. R. Sakai et al. recently showed a computational study on the anchoring effect that reduces an agglomeration of active sites by doping in a supporter. In order to present the anchoring effect on 𝛾-Al₂O₃ supported Cu-based catalysts, in this study, the adsorption energies of Cu on X-doped (X=ruthenium, phosphorus, silicon) 𝛾-Al₂O₃ were calculated and Cu adsorption energy decreased due to a change of the electronic structure originated from doping, thereby proving the anchoring effect.