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We tested the MOF framework Cu-BTC for natural gas (NG) storage. Adsorption isotherms of C1–C4 alkanes were simulated applying the Grand Canonical ensemble and the Monte Carlo algorithm in a classical molecular mechanics approach. Experimental monocomponent isotherm of the alkanes was used to validate the force field. We performed multicomponent adsorptions calculations for three different quaternary mixtures of C1–C4 alkanes, matching typical NG streams composition, and predicted theoretical storage capacities, efficiency and accumulation of the NG within that composition. Despite being one of the frameworks with greatest storage capacity of methane, we found that Cu-BTC presented great sensitivity to the variation of the heavier alkanes in NG composition. When we increase the percentage of butane from 0.1% to 0.7% in the mixture, the mass of components retained in the discharge pressure (1 bar) increases from 35 to 60%. We also perform siting and interaction energy investigations and compare the NG storage performance of the Cu-BTC with that of activated carbons. To our knowledge, this is the first study regarding the efficiency of the NG storage in Cu-BTC.
A wide range catalyst screening with noble metal and oxide catalysts for a metal–air battery with an aqueous alkaline electrolyte was carried out. Suitable catalysts reduce overpotentials during the charge and discharge process, and therefore improve the round-trip efficiency of the battery. In this case, the electrodes will be used as optimized cathodes for a future lithium–air battery with an aqueous alkaline electrolyte. Oxide catalysts were synthesized via atmospheric plasma spraying. The screening showed that IrO2, RuO2, La0.6Ca0.4Co3, Mn3O4, and Co3O4 are promising bi-functional catalysts. Considering the high price for the noble metal catalysts further investigations of the oxide catalysts were carried out to analyze their electrochemical behavior at varied temperatures, molarities, and in case of La1−x Ca x CoO3 a varying calcium content. Additionally all catalysts were tested in a longterm test to proof cyclability at varied molarities. Further investigations showed that Co3O4 seems to be the most promising bi-functional catalyst of the tested oxide catalysts. Furthermore, it was shown that a calcium content of x = 0.4 in LCCO has the best performance.