Hydrogen storage in magnesium clusters: quantum chemical study.

摘要: Magnesium hydride is cheap and contains 7.7 wt % hydrogen, making it one of the most attractive hydrogen storage materials. However, thermodynamics dictate that desorption from bulk magnesium only takes place at or above 300 °C, which a major impediment for practical application. A few results in literature, related to disordered materials very thin layers, indicate lower temperatures are possible. We systematically investigated effect crystal grain size on thermodynamic stability hydride, using ab initio Hartree−Fock density functional theory calculations. Also, stepwise was followed detail. As expected, both become less stable with decreasing cluster size, notably clusters smaller than 20 atoms. destabilizes more strongly magnesium. result, energy decreases significantly when crys...