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新型储氢材料B-N-H化合物储氢性能的理论研究
A Theoretical Research on B-N-H for Hydrogen Storage Properties

DOI: 10.12677/CMP.2013.24011, PP. 79-87

Keywords: 储氢;第一性原理;硼氮氢化合物;电子结构;态密度;脱氢
Hydrogen Storage
, First-Principles, B-N-H Compound, Electronic Structure, Density of State, Dehydrogenation

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Abstract:

本文采用基于密度泛函理论的平面波赝势方法,探究B-N-H储氢材料的储氢性能。首先从NH4BH4出发陆续通过改变基团结构,NH3BH3过渡到[BH4][BH2 (NH3)2]先后从晶体结构、电子结构的角度进行详细分析并分别计算三种结构的脱氢能量综合对比为最终实现脱氢能量的降低提供理论依据。研究发现NH4BH4
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