镁基储氢合金作为MH-Ni电池负极的候选材料,是一种很有应用前景的储氢材料.总结了纳米晶、催化剂改性等对镁基储氢材料吸放氢性能的影响,介绍了不同镁基储氢复合材料的吸放氢性能以及基于密度泛函理论的第一原理计算方法在镁基储氢材料吸放氢性能方面所做的一些基础理论研究,指出随着量子化学、凝聚态物理等学科以及计算机技术的发展,理论计算方法在研究镁基储氢材料吸放氢性能方面的作用将越来越重要.
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