• 한국수소및신에너지학회논문집
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• 제32권6호
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• pp.565-572
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• 2021

Hydrogen is currently produced from natural gas reforming or industrial process of by-product over than 90%. Additionally, there are green hydrogens based on renewable energy generation, but the import of green hydrogen from other countries is being considered due to the output variability depending on the weather and climate. Due to low density of hydrogen, it is difficult to storage and import hydrogen of large capacity. For improving low density issue of hydrogen, the gaseous hydrogen is liquefied and stored in cryogenic tank. Density of hydrogen increase from 0.081 kg/m³ to 71 kg/m3 when gaseous hydrogen transfer to liquid hydrogen. Density of liquid hydrogen is higher about 800 times than gaseous. However, since density and boiling point of liquid hydrogen is too lower than liquefied natural gas approximately 1/6 and 90 K, to store liquid hydrogen for long-term is very difficult too. To overcome this weakness, this paper introduces storage method of hydrogen based on liquid/solid (slush) and facilities for producing slush hydrogen to improve low density issue of hydrogen. Slush hydrogen is higher density and heat capacity than liquid hydrogen, can be expected to improve these issues.

• 한국수소및신에너지학회논문집
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• 제25권3호
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• pp.234-239
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• 2014

To study catalytic activity and hydrogen embrittlement of Pd, Pt, Ni, and Cr in fuel cell electrode, we used density-functional theory. The calculation tools based electron density give much shorter calculation time and cheap costs. Maximum of bond overlap populations of each metal are 0.6539eV for Pd-H, 0.6711eV for Pt-H, 0.6323eV for Ni-H, 0.6152eV for Cr-H. Electron density of Cr has strongest in related metals, which shows strong localization of electron, implying anti hydrogen embrittlement behaviors.

• 대한화학회지
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• 제68권2호
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• pp.65-73
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• 2024

The halide-acetylene anions, X^--HCCH (X = F, Cl, and Br) have been studied by using several different ab initio and DFT methods to determine structures, hydrogen-bond energies, vibrational frequencies of the anion complexes. Although the halide-acetylene complexes all have linear equilibrium structures, it is found that the fluoride complex is characterized with distinctively different structure and interactions compared to those of the chloride and bromide complexes. The performance of various density functionals on describing ionic hydrogen-bonded complexes is assessed by examining statistical deviations with respect to high level ab initio CCSD(T) results as reference. The density functionals employed in the present work show considerably varying degrees of performance depending on the properties computed. The performances of each density functional on geometrical parameters related with the hydrogen bond, hydrogen-bond energies, and scaled harmonic frequencies of the anion complexes are examined and discussed based on the statistical deviations.

• 한국수소및신에너지학회논문집
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• 제32권5호
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• pp.410-416
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• 2021

The initial electrochemical performance of ceramic fuel cell with thin-film electrolyte was evaluated in terms of peak power density ratio, open circuit voltage ratio, and activation/ohmic resistance ratios at 500℃. Hydrogen and air were used as anode fuel and cathode fuel, respectively. The peak power density ratio reduced as ~17% for 40 minutes, which rapidly decreased in the early stage of the performance evaluation but gradually decreased. The open circuit voltage ratio decreased with respect time; however, its time behavior was remarkably different with the reduction behavior of the peak power density ratio. The activation resistance ratio increased as ~15% for 40 minutes, which was almost similar with the time behavior of the peak power density ratio.

• 한국조명전기설비학회:학술대회논문집
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• 한국조명전기설비학회 1999년도 학술대회논문집-국제 전기방전 및 플라즈마 심포지엄 Proceedings of 1999 KIIEE Annual Conference-International Symposium of Electrical Discharge and Plasma
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• pp.40-45
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• 1999

The effect of the addition of helium, neon, argon and xenon on the production of negative hydrogen ions has been studied in a magnetically confined dc filament discharge. The addition of helium and neon produced effects similar to an equivalent increase in hydrogen pressure. However, the addition of argon and low fractions of xenon produced significant increases in the negative ion density for hydrogen at pressures around 1 mTorr. The addition of argon and xenon, by increasing electron density and decreasing electron temperature, achieved conditions closer to optimum for negative ion production. The largest enhancement of negative hydrogen ion density occurred with the addition of argon; it is suggested that this is due to a resonant energy exchange between excited argon atoms and hydrogen molecules.

• EDISON SW 활용 경진대회 논문집
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• 제5회(2016년)
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• pp.140-146
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• 2016

Using density functional Theory, we studied local structure of liquid ethylene glycol and 1,3-propanediol. For both liquid, making intramolecular hydrogen bonding is not preferred, because relative energy between with and without intramolecular hydrogen bond is only -1.95kcal/mol, which is far less than intermolecular hydrogen bonding energy, about -7.5kcal/mol. Also, hydrogen bond induce polarization of hydroxyl group and make $2^{nd}$ hydrogen bond more stronger. This effect was small in intramolecular hydrogen bond of ethylene glycol. When considering energy per hydrogen bond, making only one intermolecular hydrogen bond for ethylene glycol pair is energetically favored, while two intermolecular hydrogen bond can be formed in 1,3-propanediol pair.

• Nuclear Engineering and Technology
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• 제49권8호
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• pp.1748-1751
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• 2017

Reduced activation ferritic/martensitic (RAFM) steels are widely applied as structural materials in the nuclear industry. To investigate hydrogen's effect on RAFM steels' elastic properties and the mechanism of that effect, a procedure of first principles simulation combined with experiment was designed. Density functional theory models were established to simulate RAFM steels' elastic status before and after hydrogen's insertion. Also, experiment was designed to measure the Young's modulus of RAFM steel samples with and without hydrogen charging. Both simulation and experiment showed that the solubility of hydrogen in RAFM steels would decrease the Young's modulus. The effect of hydrogen on RAFM steels' Young's modulus was more significant in water-quenched steels than it was in tempering steels. This indicated that defects inside martensite, considered to be hydrogen traps, could decrease the cohesive energy of the matrix and lead to a decrease of the Young's modulus after hydrogen insertion.

• 한국가스학회지
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• 제10권1호
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• pp.43-47
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• 2006

스테인리스 강재 STS 444에 있어서 용접조건에 따른 수소취성의 민감도와 인가 전류밀도에 따른 수소취성의 영향을 고찰하고자 $0.5M\;H_2SO_4+0.001M\;As_2O_3$ 수용액에서 전기화학적 부식시험장치로 전류밀도를 5, 10, 15, 20 $mA/cm^2$로 인가하여 U 벤드 시험편의 수소취성에 관해 연구하였다. 이때 파괴되는 시간을 조사하여 수소취성을 고찰하였으며, 금속조직 현미경 사진을 비교하여 금속조직적인 연관 특성을 고찰하였다. STS 444 강재에 있어서 용접조건 즉 보호가스양의 변화에 따라서 수소취성에 대한 큰 영향을 받고 있으며, 전류밀도에 따라서도 많은 영향을 받고 있다. 특히 인가전류밀도가 높아짐에 따라 수소균열이 급격히 빨라지고 있음을 알 수 있다.

• 한국수소및신에너지학회논문집
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• 제25권6호
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• pp.602-608
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• 2014

The sequence of bond overlap population of metal hydrogen binding is in Al-H > Fe-H > Zr-H > V-H. This results shows the binding energy of Al-H is the biggest in this metals (Al, Fe, Zr, and V) and hydrogen interaction. The Vanadium-hydrogen binding shows the weakest binding energy compared to other metals and it causes easy hydrogen desorption from the corresponding metals. The net charge of Al-H show the biggest value of 0.2248 and the severe localizations of electrons around aluminum and imply strongest covalent binding nature in these metals. This study is applicable to the purification of hydrogen in other bulk gas.

• Coupled systems mechanics
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• 제6권3호
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• pp.369-376
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• 2017

Intermolecular interaction energies and conformer geometries of the hydrogen bonded acrylamide dimers have been studied by using the second-order Møller-Plesset (MP2) perturbation theory and the density functional theory (DFT) with 17 density functionals. Dunning's correlation consistent basis sets (up to aug-cc-pVTZ) have been used to study the basis set effects. The DFT calculated interaction energies are compared to the reference energy data calculated by the MP2 method and the coupled cluster method at the complete basis set (CCSD(T)/CBS) limit in order to determine the relative performance of the studied density functionals. Overall, dispersion-energy-corrected density functionals outperform uncorrected ones. The ${\omega}B97XD$ density functional is particularly effective in terms of both accuracy and computational cost in estimating the reference energy values using small basis sets and is highly recommended for similar calculations for larger systems.