• Bulletin of the Korean Chemical Society
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• 제22권7호
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• pp.693-698
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• 2001

Ab initio density functional calculations on the structural isomers, the hydration energies, and the hydrogen bond many-body interactions for gauche-, trans-protonated ethylenediamine-(water)3 complexes (g-enH+(H2O)3, t-enH+(H2O)3) have been performed. The structures and relative stabilities of three representative isomers (cyclic, tripod, open) between g-enH+(H2O)3 and t-enH+(H2O)3 are predicted to be quite different due to the strong interference between intramolecular hydrogen bonding and water hydrogen bond networks in g-enH+(H2O)3. Many-body analyses revealed that the combined repulsive relaxation energy and repulsive nonadditive interactions for the mono-cyclic tripod isomer, not the hydrogen bond cooperativity, are mainly responsible for the greater stability of the bi-cyclic isomer.

• 대한금속재료학회지
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• 제50권2호
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• pp.183-190
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• 2012

Hydrogen was generated by the reaction of metal hydride with water. The variation of hydrogen generation with the kind of powders (milled $MgH_2$, and $MgH_2$ milled with various contents of MgO, $MgCl_2$ or $Ni+Nb_2O_5$) was investigated. $MgH_2$ powder with a hydrogen content of 6.05 wt% from Aldrich Company was used. Hydrogen is generated by the reaction of Mg as well as $MgH_2$ with water, resulting in the formation of byproduct $Mg(OH)_2$. For about 5 min of reaction time, milled $95%MgH_2+5%MgO$ has the highest hydrogen generation rate among milled $MgH_2+x%MgO$ (x=0, 5, 10, 15 and 20) samples. Milled $90%MgH_2+10%MgCl_2$ has the highest hydrogen generation rate among all the samples.

• 한국수소및신에너지학회논문집
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• 제34권2호
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• pp.169-177
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• 2023

Phase stability diagrams were constructed for magnesium alanate (Mg(AlH₄)₂) nanoparticles to investigate the reversible hydrogen storage reaction by using density functional theory. Our findings indicate that bulk Mg(AlH₄)₂ shows favorable hydrogen release, but unfavorable hydrogen uptake (adsorption) reactions. However, for Mg(AlH₄)₂ nanoparticles, it was observed that hydrogen release and recharge can be achieved by controlling the particle size and temperature. Furthermore, by predicting the decomposition phase diagram of Mg(AlH₄)₂ nanoparticles with varying hydrogen partial pressure, it was discovered that reversible dehydrogenation reactions can occur even in relatively large nanoparticles by controlling the hydrogen partial pressure.

• 대한화학회지
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• 제55권3호
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• pp.385-391
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• 2011

Phenol-$(H_2O)_2$ 착물의 여기상태 수소 결합 동력학을 시간 의존 밀도 함수 이론(TDDFT) 법으로 연구하였다. 수소-결합된 착물에 대한 바닥 상태 및 다른 전자 여기 상태들 ($S_1$와 $T_1$)에서의 기하학적 구조와 IR 스펙트라를 밀도 함수 이론(DFT)와 TDDFT 방법을 사용하여 계산하였다. 페놀과 두 물분자 간에 3개의 수소 결합으로 구성된 고리가 형성되었다. 세 개의 수소 결합에서 분자간 수소결합 $O_1-H_2{\cdots}O_3-H$은 $S_1$ 그리고 $T_1$ 상태에서 더 강해졌지만, 수소결합 $O_5-H_6{\cdots}O_1-H$은 $S_1$과 $T_1$상태에서 약해졌다. 이러한 결과들은 다른 전자 상태에서 수소 결합과 hydrogen-bonding groups의 결합 길이의 변화를 이론적으로 모니터링하여 얻었다. 수소 결합 $O_1-H_2{\cdots}O_3-H$가 $S_1$와 $T_1$ 상태 모두에서 강화된다는 것은 OH(phenol)의 계산된 신축 진동 모드가 광 여기에 의해 적색-이동한다는 것으로부터 확인 되었다. 전자 여기 상태에서 수소 결합이 강해지고 약해지는 행동은 phenol-$(H_2O)_n$의 다른 고리 구조에 존재할 수 있다.

• 한국수소및신에너지학회논문집
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• 제16권1호
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• pp.9-16
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• 2005

We studied the electrochromic properties of hydrated amorphous ruthenium oxide ($RuO_2{\cdot}xH_2O$) thin films using in-situ Raman spectroscopy during electrochemical charging/discharging cycles. We have found that the principal effect of hydrogen insertion into $RuO_2{\cdot}xH_2O$ is reduction of $Ru^{4+}\;to\;Ru^{3+}$, and not formation of new bonds involving hydrogen. We compared the changes in the Raman spectrum of a gasochromic $Pd/RuO_2{\cdot}xH_2O$ film as it is exposed to hydrogen gas with that of electrochemical hydrogen insertion. We tested the changes in the optical transmission of the $Pd/RuO_2{\cdot}xH_2O$ film when exposed to hydrogen gas.

• 한국환경보건학회지
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• 제30권2호
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• pp.149-153
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• 2004

연속반응조에서의 수소생산에 대한 pH의 영향을 HRT 10시간으로 유지하고, pH 4.1부터 8.0까지의 범위에서 조사하였다. 실험조건에서의 생성된 수소가스 성분은 41-71% 범위로 발생되었다. $H_2$/$CO_2$ 비율은 pH 6.0 이상에서는 크게 변화가 없었으나, 대체적으로 pH가 증가함에 따라 $H_2$/$CO_2$ 비율도 증가하였다. 최대 수소생성수율은 pH 5.0에서 3.16$\ell$/g sucrose이었다. Acetate 생성은 pH 증가에 따라 증가하였으나, butyrate 생성은 pH 증가에 따라 감소하였다. 미생물량은 pH 증가에 따라 증가하였다.

• 한국재료학회지
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• 제23권5호
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• pp.266-270
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• 2013

The hydrogen storage properties of pure $MgH_2$ were studied and compared with those of pure Mg. At the first cycle, pure $MgH_2$ absorbed hydrogen very slowly at 573 K under 12 bar $H_2$. The activation of pure $MgH_2$ was completed after three hydriding-dehydriding cycles. At the $4^{th}$ cycle, the pure $MgH_2$ absorbed 1.55 wt% H for 5 min, 2.04 wt% H for 10 min, and 3.59 wt% H for 60 min, showing that the activated $MgH_2$ had a much higher initial hydriding rate and much larger $H_a$ (60 min), quantity of hydrogen absorbed for 60 min, than did activated pure Mg. The activated pure Mg, whose activation was completed after four hydriding-dehydriding cycles, absorbed 0.80 wt% H for 5 min, 1.25 wt% H for 10 min, and 2.34 wt% H for 60 min. The particle sizes of the $MgH_2$ were much smaller than those of the pure Mg before and after hydriding-dehydriding cycling. The pure Mg had larger hydrogen quantities absorbed at 573K under 12 bar $H_2$ for 60 min, $H_a$ (60 min), than did the pure $MgH_2$ from the number of cycles n = 1 to n = 3; however, the pure $MgH_2$ had larger $H_a$ (60 min) than did the pure Mg from n = 4 to n = 6.

• Corrosion Science and Technology
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• 제4권6호
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• pp.236-241
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• 2005

Hydrogen induced cracking (HIC) is one of the hydrogen degradation phenomena of linepipe steels caused by $H_2S$ gas in the crude oil or natural gas. However, NACE TM0284-96 standard HIC test method is hard to satisfy the steel requirements for sour service application since it uses more severe environmental conditions than actual conditions. Therefore, in order to use steels effectively, it is required to evaluate HIC resistance of steels in the practical range of environmental severity. In this study, HIC resistance of two high strength low alloy (HSLA) steels being used as line pipe steels was evaluated in various test solutions with different $H_2S$ pressures and pH values. The results showed that the key parameter affecting crack area ratio (CAR) is $H_2S$ partial pressure of test solution when the pH value of test solution is not over 4. Hydrogen diffusivity was not a constant value, but it was rather affected by the hydrogen ion concentration (pH value) in the solution.

• 한국습지학회지
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• 제9권1호
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• pp.123-131
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• 2007

Effect of nitrogen-load condition on hydrogen ($H_2$) production and bacterial community in a continuous anaerobic hydrogen fermentation were investigated. The slight $H_2$ production on extremely low nitrogen-load condition (C/N ratio: 180) at the start-up period. The highest $H_2$ production was obtained when the C/N ratio was 36, the $H_2$ production yield ($mol-H_2/mol-glucose$) reached to 1.7, and it was indicated that Clostridium pasteurianum mainly contributed to the $H_2$ production. The $H_2$ production was decreased on both the lower (C/N: 72) and higher (C/N: 18) nitrogen-load conditions. The excess nitrogen-load was not always suitable for the hydrogen production. The fluctuation of $H_2$ production seemed to be caused by a change in the bacterial community according to the nitrogen-load condition, while a recovery of $H_2$ productivity was possible by a control of nitrogen-load condition through the bacterial community change. When the nitrogen-load condition was not suitable for hydrogen production, the lactic acid concentration was increased and also lactic acid bacteria were definitely detected, which suggested that the competition between hydrogen fermentator and lactic acid producer was occurred. These results demonstrated that the nitrogen-load condition affect on the $H_2$ productivity through the change of bacterial community in anaerobic hydrogen fermentation.

• Journal of Microbiology and Biotechnology
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• 제18권6호
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• pp.1130-1135
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• 2008

The effect of pH on anaerobic hydrogen production was investigated under various pH conditions ranging from pH 3 to 10. When the modified Gompertz equation was applied to the statistical analysis of the experimental data, the hydrogen production potential and specific hydrogen production rate at pH 5 were 1,182 ml and 112.5 ml/g biomass-h, respectively. In this experiment, the maximum theoretical hydrogen conversion ratio was 22.56%. The Haldane equation model was used to find the optimum pH for hydrogen production and the maximum specific hydrogen production rate. The optimum pH predicted by this model is 5.5 and the maximum specific hydrogen production rate is 119.6 ml/g VSS-h. These data fit well with the experimented data($r^2=0.98$).