Li-Al-N-H系络合物贮氢反应的第一性原理研究

中国有色金属学报, 2009, 19(1): 108-113.

Li-Al-N-H系络合物贮氢反应的第一性原理研究

刘奕新 ^1, , 梁初 ^2, , 蒋龙 ^3, , 黎光旭 ^4, , 韦文楼 ^5, , 郭进 ^6,

1.广西大学,物理科学与工程技术学院,教育部有色金属材料及其加工新技术重点实验室,南宁,530004

2.广西大学,物理科学与工程技术学院,教育部有色金属材料及其加工新技术重点实验室,南宁,530004

3.广西大学,物理科学与工程技术学院,教育部有色金属材料及其加工新技术重点实验室,南宁,530004

4.广西大学,物理科学与工程技术学院,教育部有色金属材料及其加工新技术重点实验室,南宁,530004

5.广西大学,物理科学与工程技术学院,教育部有色金属材料及其加工新技术重点实验室,南宁,530004

6.广西大学,物理科学与工程技术学院,教育部有色金属材料及其加工新技术重点实验室,南宁,530004

基金项目: 广西大学科研重点项目(2004ZD04) 国家自然科学基金(50561002;50861003) 广西自治区科学基金(桂科自0728028) 广西教育厅科研资助项目(桂教科研[2006]26-8)

关键词： Li-Al-N-H络合物 , 电子结构 , 反应焓 , 第一性原理

Investigations on Li-Al-N-H complex for hydrogen storage by first principle

采用基于密度泛函理论(DFT)的平面波赝势(PW-PP)方法,计算Li-Al-N-H系络合物贮氢反应中各个化合物的晶胞参数、电子结构、生成焓和贮氢反应的反应焓.结果表明:Li3AlN2的Li-N、Al-N键主要为离子键,LiNH2的N-H键主要为共价键,Li-N键主要为离子键;298 K时贮氢反应的反应焓计算值分别为-23.7和-55.3 kJ/mol,与实验值均符合得较好;反应中各固态、气态物质的晶胞的结构优化后的晶格常数、键长与键角等与相应的实验值均符合较好.

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