Ab initio study of electronic and thermodynamic properties of NdNi4Mg and NdNi4MgH4

作者：Tang, Bi Yu^*; Xiao, Xiao Bing; Zeng, Xiao Qin; Ding, Wen Jiang; Li, Wen

来源：Scripta Materialia, 2008, 59(2): 147-150.

DOI：10.1016/j.scriptamat.2008.02.051

• hydrogen storage materials
• first-principles calculations
• electronic structure
• thermodynamic properties

The crystal and electronic structure and the thermodynamic properties of NdNi4Mg and its hydride NdNi4MgH4 have been investigated by means of first-principles calculations. The calculated structural parameters are found to be in very good agreement with experimental data. The total electronic density of states shows that NdNi4MgH4 is still metallic. Taking into account zero-point corrections, the obtained enthalpies of formation for NdNi4Mg and NdNi4MgH4 are -224 and -290 kJ mol(-1), respectively. The reaction enthalpy for dehydrogenation of NdNi4MgH4 is only 33.0 kJ mol(-1) H-2, which proves theoretically that NdNi4MgH4 has a low dissociation temperature.

• 出版日期2008-7
• 单位广西大学; 湘潭大学; 长春大学; 上海交通大学