Thermodynamic calculation of LiH ↔ Li3AlH6 ↔ LiAlH4 reactions
Thermodynamic calculation of LiH ↔ Li3AlH6 ↔ LiAlH4 reactions
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DOI：
10.1016/j.jallcom.2005.10.040
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发表时间：
2006-08
影响因子：
6.2
通讯作者：
J. Jang;J. Shim;Y. Cho;Byeong-Joo Lee
中科院分区：
文献类型：
--
作者：
J. Jang;J. Shim;Y. Cho;Byeong-Joo Lee
采用CALPHAD方法对Li3AlH6、LiAlH4和Li3AlH6的热力学性质进行了研究.优化的热力学描述被用来计算作为温度和氢分压的函数的Li3AlH6和LiAlH4之间的相平衡。结果表明，在室温以上的温度范围内，Li_3AlH_6 → LiAlH_4的吸氢反应需要103bar以上的氢分压。可以得出结论，Li3AlH6和LiAlH4之间的可逆反应是不可能的，在一个实际可达到的温度和氢压范围内的储氢材料，而不试图改变任何热力学性质的锂。
Thermodynamic properties of hydrides, LiH, Li3AlH6and LiAlH4which can be a promising candidate for a hydrogen storage material system, were critically assessed by analyzing available piecewise literature information on thermodynamic properties using the CALPHAD method. The optimized thermodynamic descriptions were used to compute the phase equilibria between Li3AlH6and LiAlH4as a function of temperature and hydrogen partial pressure. It was predicted that more than 103bar of hydrogen partial pressure is necessary to induce the hydrogen absorption reaction of Li3AlH6→LiAlH4above room temperature. It could be concluded that a reversible reaction between Li3AlH6and LiAlH4is thermodynamically impossible in a practically accessible temperature and hydrogen pressure range for a hydrogen storage material without any attempt to change the thermodynamic properties of the hydrides.