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材料工程  2011 

Mg空位缺陷对MgH2解氢性能影响的赝势平面波法研究

, PP. 7-12

Keywords: MgH2,空位缺陷,赝势平面波,解氢性能,电子结构

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Abstract:

采用基于密度泛函理论的第一性原理赝势平面波方法,考察了Mg空位缺陷对MgH2体系解氢性能的影响及微观机理。结果表明Mg空位缺陷的出现使MgH2晶胞发生收缩,晶格产生畸变,且极大地降低了体系的结构稳定性,显著提高了体系的解氢动力学;电子结构分析表明Mg空位缺陷改善MgH2体系解氢性能的微观机理在于体系在费米能级以下成键电子数的减少以及费米能级附近能隙的变窄。

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