Molecular Dynamics Simulation Of Structures And Melting Behaviours Of Iridium Clusters With Different Potentials

With the great development of hydrogen storage technology, the research on different hydrogen storage material are particularly important. In hydrogen storage process, the influence of molecular water molecules impurities sometimes great, and in the actual study are often ignored. A variety of ion can be dissolved with water molecules, easily formed hydrate, and mostly the hydrate formation is very stable, it is hard to make separation. So for metal ions adsorption role of water molecules hydrogen research ability is very necessary. In this article, we reviewed the hydrogen storage material basic concepts and the current development, introduces the research hydrogen storage material method and significance. And used the primary principle, method of density functional theory, studies the hydrogen storage capacity of ion hydrate, and the hydrogen storage capacity of ion hydrate under the effect of benzene. Used DMOL3 module calculation, and work done as follows:First, we discussed the metal ions and water molecules interact with each other, analyzed the HOMO-LUMO energy gaps, discussed the causes of pure water can't adsorption hydrogen. When the water molecules interact with metal ions, water molecules are polarized, now the water molecules can adsorb hydrogen.Secondly, in the simulation calculation we considered that the vibration of the water molecules of hydrogen storage, and we got the critical temperature. After analysis and discussed: four hydrate of Mg2+, four hydrate and six hydrate of Al3+ as hydrogen storage material can be more appropriate,they can storage hydrogen in 250K.Third, we found hydrogen molecule charge from two parts: the role of electrostatic field from metal ions, the other part of the role of empty track role of water molecules.Finally, we considered the mode of metal ions and water molecules interact with each other under the effect of benzene, and we found that Mg2+complex can even adsorption 10 hydrogen molecule, corresponding hydrogen storage capacity can reach 11%.