• Bulletin of the Korean Chemical Society
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• v.22 no.7
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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.

• Korean Journal of Metals and Materials
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• v.50 no.2
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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.

• Journal of Hydrogen and New Energy
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• v.34 no.2
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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.

• Journal of the Korean Chemical Society
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• v.55 no.3
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• pp.385-391
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• 2011

The time-dependent density functional theory (TDDFT) method has been carried out to investigate the excitedstate hydrogen-bonding dynamics of phenol-$(H_2O)_2$ complex. The geometric structures and infrared (IR) spectra in ground state and different electronically excited states ($S_1$ and $T_1$) of the hydrogen-bonded complex have been calculated using the density functional theory (DFT) and TDDFT method. A ring of three hydrogen bonds is formed between phenol and two water molecules. We have demonstrated that the intermolecular hydrogen bond $O_1-H_2{\cdots}O_3-H$ of the three hydrogen bonds is strengthened in $S_1$ and $T_1$ states. In contrast, the hydrogen bond $O_5-H_6{\cdots}O_1-H$ is weakened in $S_1$ and $T_1$ states. These results are obtained by theoretically monitoring the changes of the bond lengths of the hydrogen bonds and hydrogen-bonding groups in different electronic states. The hydrogen bond $O_1-H_2{\cdots}O_3-H$ strengthening in both the $S_1$ and $T_1$ states is confirmed by the calculated stretching vibrational mode of O-H (phenol) being red-shifted upon photoexcitation. The hydrogen bond strengthening and weakening behavior in electronically excited states may exist in other ring structures of phenol-$(H_2O)_n$.

• Journal of Hydrogen and New Energy
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• v.16 no.1
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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.

• Journal of Environmental Health Sciences
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• v.30 no.2
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• pp.149-153
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• 2004

The influences of pH on hydrogen production were also investigated over the pH range from 4.1 to 8.0 at HRT 10 hours. The hydrogen content for the produced gas was changed from 41 to 71% with corresponding pHs throughout this experiment. The produced hydrogen/carbon dioxide ratio was not vary significantly up to 6.0, then steepenly increased with increases in the pH. The maximal hydrogen yield was found to be 3.16 $\ell$/g sucrose at pH 5.0. Acetate production yield increased with increased pH, but butyrate production yield decreased with increased pH. Biomass yield increased with increased pH.

• Korean Journal of Materials Research
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• v.23 no.5
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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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• v.4 no.6
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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.

• Journal of Wetlands Research
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• v.9 no.1
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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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• v.18 no.6
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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($r^2=0.98$).