A quantum chemical study on magnesium(Mg)/magnesium-hydrogen(Mg-H) nanowires

作者：Peng, Bo; Li, Lanlan; Ji, Weiqiang; Cheng, Fangyi; Chen, Jun^*

来源：Journal of Alloys and Compounds, 2009, 484(1-2): 308-313.

DOI：10.1016/j.jallcom.2009.04.087

• Nanowires
• Magnesium
• Magnesium hydride
• Thermodynamics
• Electronic structure

We report on the quantum chemical study of magnesium(Mg)/magnesium-hydrogen(Mg-H) nanowires with the diameter of similar to 1 nm. The Mg-H nanowire, which is formed by loading H atoms on the surface of Mg nanowire, exhibits the same hydrogen-storage capacity as that of bulk stoichiometric MgH2 (7.6 wt%) but a significant low desorption enthalpy of 37.55 kJ/mol H-2, which corresponds to an ambient-close desorption temperature of 287 K The subsequent investigations of electronic structure and stability of the Mg-H nanowires reveal that the strength of Mg-H interaction can be further adjusted by considering the H-content and size effects. These results show that the Mg/Mg-H nanowires with the diameter of similar to 1 nm are promising for hydrogen storage due to the proper hydride thermodynamics.

• 出版日期2009-9-18
• 单位南开大学