中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Theoretical Studies on Dehydrogenation Reactions in Mg-2(BH4)(2)(NH2)(2) Compounds
作者: Chen, Zheng1;  Chen, Zhe-ning1;  Wu, An-an1;  Wu, Guo-tao2;  Xiong, Zhi-tao2;  Chen, Ping2;  Xu, Xin1, 3
关键词: Hydrogen storage ;  Density functional theory ;  Metal borohydride
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2012-12-27
DOI: 10.1088/1674-0068/25/06/676-680
卷: 25, 期:6, 页:676-680
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: Borohydrides have been recently hightlighted as prospective new materials due to their high gravimetric capacities for hydrogen storage. It is, therefore, important to understand the underlying dehydrogenation mechanisms for further development of these materials. We present a systematic theoretical investigation on the dehydrogenation mechanisms of the Mg-2(BH4)(2)(NH2)(2) compounds. We found that dehydrogenation takes place most likely via the intermolecular process, which is favorable both kinetically and thermodynamically in comparison with that of the intramolecular process. The dehydrogenation of Mg-2(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-H delta-center dot center dot center dot H delta+-N.
关键词[WOS]: IMPROVED HYDROGEN RELEASE ;  BASIS-SET ;  BOROHYDRIDE ;  DENSITY ;  STORAGE ;  LIB0.33N0.67H2.67 ;  DESORPTION ;  CHEMISTRY ;  SYSTEM ;  IMIDES
语种: 英语
WOS记录号: WOS:000315663700009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143095
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


作者单位: 1.Xiamen Univ, Coll Chem & Chem Engn, Fujian Prov Key Lab Theoret & Computat Chem, State Key Lab Phys Chem Solid Surface, Xiamen 361005, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Fudan Univ, Ctr Chem Energy Mat, Dept Chem,MOE Lab Computat Phys Sci, Shanghai Key Lab Mol Catalysis & Innovat Mat, Shanghai 200433, Peoples R China

Recommended Citation:
Chen, Zheng,Chen, Zhe-ning,Wu, An-an,et al. Theoretical Studies on Dehydrogenation Reactions in Mg-2(BH4)(2)(NH2)(2) Compounds[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2012,25(6):676-680.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Chen, Zheng]'s Articles
 [Chen, Zhe-ning]'s Articles
 [Wu, An-an]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Chen, Zheng]‘s Articles
 [Chen, Zhe-ning]‘s Articles
 [Wu, An-an]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace