• Journal of Energy Engineering
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• v.23 no.2
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• pp.7-12
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• 2014

Molecular simulation was performed to evaluate the possibility of hydrogen storage of carbon nanotubes. The equilibrium state of hydrogen adsorbed on carbon nanotubes was simulated by grand canonical Monte Carlo method at constant temperature and pressure. The interaction energy between hydrogen molecule and carbon nanotube was calculated by Lennard-Jones potential model. According to the interaction energy calculated, more hydrogen molecules were adsorbed on the inside than the outside of nanotubes. Whereas the adsorption strength was higher outside than inside. Adsorption capacity was investigated for various temperature and pressure. The maximum capacity of carbon nanotube for hydrogen storage was 2.5wt% at 200 K and 200 bar.

• Journal of the Korean Vacuum Society
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• v.15 no.4
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• pp.360-366
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• 2006

We have performed density functional theory calculations for the surface structure of O/Pd(100)-p($2{\times}2$), formed by the adsorption of oxygen atoms of 0.25 ML. The oxygen atoms adsorb preferentially at the fourfold hollow site, and the calculated O-Pd bond length is $2,15{\AA}$, The first interlayer spacing ($d_{12}$) of Pd(100) expands by +0.8% due to the oxygen adsorption, which differs from the experimental value of +3.6% reported by a previous LEED study. Assuming that the LEED sample was possibly contaminated by hydrogen atoms, we also examined the effect of hydrogen impurities on the surface structure. Hydrogen atoms adsorbed on O/Pd(100)-p($2{\times}2$) are found to result in large expansions of $d_{12}$ of Pd(100). Our analysis estimates the amount of hydrogen atoms remaining on the LEED sample as -0.3 ML.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.5 no.2
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• pp.114-117
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• 2004

Rates of $H_2$ uptake into $Pt/MoO_3$ were measured for the noncalcined and $200^{\circ}C$ calcined $Pt/MoO_3$. Amount of $H_2$ uptake for $200^\circ{C}$calcined $Pt/MoO_3$ was greater than the amount of noncalcined $Pt/MoO_3$. From these two experiments, it was found that the rates of $H_2$ desorption were proportional to the increase of desorption temperature. XPS demonstrated that Cl reduced more faster in ITR after calcination at $200^{\circ}C$. This inducd smaller amount of residual chlorine at adlineation sites between Pt and $MoO_3$ substrates. This resulted in opening the more channel of hydrogen pathway into more $MoO_3$particles and controled the kinetics of hydrogen uptake.

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

• Proceedings of the Korean Society of Soil and Groundwater Environment Conference
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• 2006.04a
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• pp.162-165
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• 2006

유해성 유기물질로 오염된 토양의 복원을 위한 토양세척공정에서 계면활성제를 선택적으로 재이용하기 위해 활성탄을 이용한 흡착 칼럼의 성능을 평가하였다. 계면활성제로는 Triton X-100을 소수성 유해 유기물질로는 다환방향족 탄화수소의 하나인 phenanthrene를 사용하여 그 성능을 평가하였다. 계면활성제의 흡착은 phenartthrene에 비해 빠른 흡착 특성을 보였으며 phenanthrene은 계면활성제의 포화흡착상태에서도 지속적으로 흡착이 이루어졌다. 이는 계면활성제의 흡착이 종료된 이후에도 유해성 유기물질의 지속적인 흡착을 기대할 수 있어 계면활성제의 지속적인 재이용과 활성탄 사용시간의 증대를 가져올 수 있음을 의미한다. 이와 같은 활성탄 칼럼에서의 유해성 유기물질의 우수한 선택적 흡착 결과는 기본적으로 소수성 정도의 차이와 size exclusion에 의한 기작뿐만 아니라 활성탄에 흡착된 계면활성제에 의한 다환방향족 탄화수소의 추가적인 흡착이 일어나 전체적인 성능이 향상되는 것에 기인한다.

• Proceedings of the Korean Nuclear Society Conference
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• 1996.11a
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• pp.157-161
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• 1996

중수형 발전소에서 삼중수소 제거나 중수생산과 관련된 수소동위원소 교환반응용으로 이용되는 소수성 고분자촉매의 담체인 스티렌-디비닐벤젠 공중합체의 촉매금속인 백금의 흡착 특성을 관찰하였다. 백금담지실험을 위해 고분자담체를 제조하였으며, 항상 일정한 표면적과 기공분포를 얻을 수 있었다. 백금담지실험결과 10시간 정도가 지나면 흡착평형에 도달함을 알 수 있었으며, 흡착평형실험 결과는 Langmuir model을 잘 따르고 있음을 알 수 있었다.

• Proceedings of the Korea Crystallographic Association Conference
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• 2002.11a
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• pp.21-21
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• 2002

극축을 따라 나타나는 결정학적 이방성이 결정성장에 미치는 영향을 알아보기 위해서 SiO₂막 위에서 GaN 미소결정들을 성장시켰다. 미소결정을 구성하는 면들은 PBC이론이 예측한 바와 같이 {10-11], {0001}, {10-10}이었다. 극축인 c축을 따라서 현저한 성장의 이방성을 관찰할 수 있었으며 (0001)면이 매우 빨리 성장 하여 사라지는 현상을 확인하였다. 이것은 sp3결합에서 나타나는 고립전자쌍이 (000-1)면의 성장을 저지함으로서 나타나는 현상이라고 생각된다. 성장 중 결정표면의 전자상태에 따라 수소흡착이 일어날 수 있는데, 특히 {10-11}면과 같은 한 개의 전자로 이루어진 sp3결합 팔은 매우 많은 양의 수소를 흡착하여 {10-11}면의 성장을 저지한다. 따라서 ＋c축 방향의 경우 빨리 성장하고 수소흡착을 위한 전자가 없는 (0001)면 대신 {10-11}면이 외형상 매우 중요한 면으로 나타나게 된다. 저온에서는 {10-10}, {10-12}면들도 나타났으며 극축을 따라 나타나는 쌍정을 대부분의 미소결정 성장과정에서 관찰 하였다. r-plane 사파이어 기판 위에서 성장시킨 GaN 미소 결정을 통하여 극성과 GaN의 성장속도 차이를 확인할 수 있었다.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.21 no.3
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• pp.10-16
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• 2020

Computational simulations of adsorption columns were carried out to investigate the removal characteristics of VOCs from a laundry shop. n-Decane was selected as the representative component among the VOCs emitted, and the activity of the adsorbents, such as activated carbon, was evaluated using commercial CFD code. The mathematical framework was composed of continuity and Navier-stokes equations, and the simulation was performed using the Matlab program. The adsorption isotherms of LDF, Freundlich, and Langmuir were evaluated, and the adsorption amount of the adsorption isotherms with the adsorption parameter was compared. The simulation was carried out using a particle porosity, dispersion coefficient, particle density, bed diameter, and bed length of 0.79, 42.4 ㎠/min, 485 g/L, 2.0 cm, and 2.5 cm, respectively. The effect of the gas velocity, dispersion coefficient, and voidage on the adsorption amount was compared in the Langmuir adsorption isotherm. The simulation was carried out in the velocity range of 50 to 200 cm/min, dispersion coefficient range of 100 to 400 ㎠/min, and particle porosity range of 0.66 to 0.79. The simulation results of activated carbon with benzene coincided with the Langmuir isotherm. Three types of adsorption isotherm were compared under similar conditions, and the simulation results showed the efficient adsorption condition for hydrocarbons.

• Transactions of the Korean hydrogen and new energy society
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• v.14 no.1
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• pp.81-95
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• 2003

본 연구는 압력균등화 공정이 추가된 2 컬럼 6 스뎁의 활성탄 PSA공정을 이용하여 비단열, 비등은 조건에서 메탄(80%)과 수소(20%)의 2성분계로부터 수소분리에 관한 연구이다. 공급가스의 압력, 흡착시간, 공급속도와 P/F 비율이 PSA공정에 미치는 영향에 대하여 평가했고 전산모사를 통해 최적조건을 구했다. 전산모사에 의한 최적 조건은 공급속도 17 LPM, 흡착압력 11 atm, P/F 비율이 0.07~0.1로 나타났으며, 이 조건으로부터 순도 99%, 회수율 85% 이상의 수소가스를 얻을 수 있었다.

• Proceedings of the KAIS Fall Conference
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• 2004.11a
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• pp.277-279
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• 2004

$300^{\circ}C$ 소성 Pt/MoO3가 수소를 흡착후 탈착하는 속도를 측정하였다. 두가지 흡착 속도를 나타내는 Pt/MoO3 촉매에서 탈착량은 흡착량과 탈착 온도의 증가에 비례하는 것을 알 수 있었다. 또한 X-Ray Photoelectron Spectroscope(XPS) 결과로부터 Pt와 MoO3간의 활성점에 존재하는 Cl의 존재가 수소 이동 속도를 결정하는 것으로 판단되었다.