%0 Journal Article
%T 新型储氢材料B-N-H化合物储氢性能的理论研究<br>A Theoretical Research on B-N-H for Hydrogen Storage Properties
%A 刘蓝琦
%A 赵亚芹
%A 何垚
%J Advances in Condensed Matter Physics
%P 79-87
%@ 2326-3520
%D 2013
%I Hans Publishing
%R 10.12677/CMP.2013.24011
%X <div style=\"text-align:justify;\">
	<span style=\"line-height:1.5;\">本文采用基于密度泛函理论的平面波赝势方法，探究</span><span style=\"line-height:1.5;\">B-N-H</span><span style=\"line-height:1.5;\">储氢材料的储氢性能。首先从</span><span style=\"line-height:1.5;\"></span><span style=\"text-indent:0cm;font-size:10pt;\">NH</span><span style=\"text-indent:0cm;line-height:1.5;\"><sub>4</sub></span><span style=\"text-indent:0cm;font-size:10pt;\">BH</span><span style=\"text-indent:0cm;line-height:1.5;\"><sub>4</sub></span><span style=\"line-height:1.5;\">出发</span><span style=\"line-height:1.5;\">，</span><span style=\"line-height:1.5;\">陆续通过改变基团结构，</span><span style=\"line-height:1.5;\">由</span><span style=\"line-height:1.5;\"></span><span style=\"text-indent:5.05pt;font-size:10pt;\">NH</span><span style=\"text-indent:5.05pt;line-height:1.5;\"><sub>3</sub></span><span style=\"text-indent:5.05pt;font-size:10pt;\">BH</span><span style=\"text-indent:5.05pt;line-height:1.5;\"><sub>3</sub></span><span style=\"line-height:1.5;\">过渡到</span><span style=\"line-height:1.5;\"><span style=\"font-size:10.0pt;font-family:;\" \"=\"\">[BH</span><span style=\"font-size:10.5pt;font-family:;\" \"=\"\"><sub>4</sub></span><span style=\"font-size:10.0pt;font-family:;\" \"=\"\">][BH</span><span style=\"font-size:10.5pt;font-family:;\" \"=\"\"><sub>2</sub></span><span style=\"font-size:10.0pt;font-family:;\" \"=\"\"> (NH</span><span style=\"font-size:10.5pt;font-family:;\" \"=\"\"><sub>3</sub></span><span style=\"font-size:10.0pt;font-family:;\" \"=\"\">)</span><span style=\"font-size:10.5pt;font-family:;\" \"=\"\"><sub>2</sub></span><span style=\"font-size:10.0pt;font-family:;\" \"=\"\">]</span></span><span style=\"line-height:1.5;\"></span><span style=\"line-height:1.5;\">，</span><span style=\"line-height:1.5;\">先后从晶体结构、电子结构的角度进行详细分析</span><span style=\"line-height:1.5;\">，</span><span style=\"line-height:1.5;\">并分别计算三种结构的脱氢能量</span><span style=\"line-height:1.5;\">，</span><span style=\"line-height:1.5;\">综合对比</span><span style=\"line-height:1.5;\">，</span><span style=\"line-height:1.5;\">为最终实现脱氢能量的降低提供理论依据。研究发现</span><span style=\"line-height:1.5;\">：</span><span style=\"line-height:1.5;\"><span style=\"font-size:10.0pt;font-family:;\" \"=\"\">NH</span><span style=\"font-size:10.5pt;font-family:;\" \"=\"\"><sub>4</sub></span><span style=\"font-size:10.0pt;font-family:;\" \"=\"\">BH</span><span style=\"font-size:10.5pt;font-family:;\" \"=\"\"><sub>4</sub></span></span><span style=\"line-height:1.5;\"></span><span style=\"line-height:1.5;\">、</span><span style=\"line-height:1.5;\"><span
%K 储氢；第一性原理；硼氮氢化合物；电子结构；态密度；脱氢<br>Hydrogen Storage
%K First-Principles
%K B-N-H Compound
%K Electronic Structure
%K Density of State
%K Dehydrogenation
%U http://www.hanspub.org/journal/PaperInformation.aspx?PaperID=12603