引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 1933次   下载 922 本文二维码信息
码上扫一扫!
分享到: 微信 更多
Theoretical Studies on Dehydrogenation Reactions in Mg2(BH4)2(NH2)2 Compounds
Zheng Chen,Zhe-ning Chen,An-an Wu*,Guo-tao Wu,Zhi-taoXiong*,Ping Chen,Xin Xu
Author NameAffiliationE-mail
Zheng Chen State Key Laboratory for Physical Chemistry of Solid Surface, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Chin  
Zhe-ning Chen State Key Laboratory for Physical Chemistry of Solid Surface, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Chin  
An-an Wu* State Key Laboratory for Physical Chemistry of Solid Surface, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Chin ananwu@xmu.edu.cn 
Guo-tao Wu Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China  
Zhi-taoXiong* Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China xzt@dicp.ac.cn 
Ping Chen Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China  
Xin Xu State Key Laboratory for Physical Chemistry of Solid Surface, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, ChinaMOE Laboratory for Computatio  
Abstract:
Borohydrides have been recently hightlighted as prospective new materials due to their high gravimetric capacities for hydrogen storage. It is, therefore, important to under-stand the underlying dehydrogenation mechanisms for further development of these ma- terials. We present a systematic theoretical investigation on the dehydrogenation mecha-nisms of theMg2(BH4)2(NH2)2 compounds. We found that dehydrogenation takes place most likely via the intermolecular process, which is favorable both kinetically and thermo-dynamically in comparison with that of the intramolecular process. The dehydrogenation of Mg2(BH4)2(NH2)2 initially takes place via the direct combination of the hydridic H in BH4- and the protic H in NH2-, followed by the formation of Mg-H and subsequent ionic recombination of Mg-Hδ- …Hδ+N.
Key words:  Hydrogen storage, Density functional theory, Metal borohydride
FundProject:
Mg2(BH4)2(NH2)2脱氢机理的理论研究
陈征,陈浙宁,吴安安*,吴国涛,熊智涛*,陈萍,徐昕
摘要:
对Mg2(BH4)2(NH2)2的脱氢机理展开系统的理论研究发现相对于分子内的脱氢过程,分子间的脱氢过程在热力学和动力学方面都是比较有利的. Mg2(BH4)2(NH2)2脱氢过程的第一步是BH4-中的B-Hδ-和NH2-中
关键词:  氢储存,密度泛函理论,硼氢化合物
DOI:10.1088/1674-0068/25/06/676-680
分类号: