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: Understanding from First-Principles Why LiNH2BH3 center dot NH3BH3 Shows Improved Dehydrogenation over LiNH2BH3 and NH3BH3
作者: Li, Wen2;  Scheicher, Ralph H.3;  Araujo, C. Moyses3;  Wu, Guotao1;  Blomqvist, Andreas3;  Wu, Chenzhang1;  Ahuja, Rajeev3;  Feng, Yuan Ping2;  Chen, Ping1
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2010-11-11
DOI: 10.1021/jp103708z
卷: 114, 期:44, 页:19089-19095
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: Lithium amidoborane-ammonia borane (LiNH2BH3 center dot NH3BH3, LiAB center dot AB for short) was synthesized recently. Compared with lithium amidoborane (LiNH2BH3, LiAB for short) and ammonia borane (NH3BH3, AB for short), this new ammonia borane derivative has better dehydrogenation kinetics and releases 14.8 wt % hydrogen with peak temperatures at ca. 80 and 140 degrees C, respectively. In this report, first-principles calculations were employed to reveal the differences in dehydrogenation properties of AB, LiAB, and LiAB center dot AB. Furthermore, we attempted to correlate the crystal structure and electronic properties with dehydrogenation performance. The results show that Li+ cations play similar roles in LiAB center dot AB as in LiAB in destabilizing the B-H and N-H bonds, and the mechanism of the first-step dehydrogenation of LiAB center dot AB is likely via the dissociation and combination of hydridic H delta-(B) from LiAB molecule and protonic H delta+(N) from the adjacent AB molecule, rather than from the [LiAB] or [AB] layer alone, resulting in the desorption of H-2 at lower temperatures.
关键词[WOS]: INITIO DIRECT DYNAMICS ;  AMMONIA-BORANE ;  HYDROGEN STORAGE ;  LITHIUM ;  AMIDOBORANES ;  RELEASE ;  H-2 ;  TRANSITION ;  BONDS ;  DFT
语种: 英语
WOS记录号: WOS:000283703500045
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142271
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.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
2.Natl Univ Singapore, Dept Phys, Singapore 117542, Singapore
3.Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden

Recommended Citation:
Li, Wen,Scheicher, Ralph H.,Araujo, C. Moyses,et al. Understanding from First-Principles Why LiNH2BH3 center dot NH3BH3 Shows Improved Dehydrogenation over LiNH2BH3 and NH3BH3[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2010,114(44):19089-19095.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Li, Wen]'s Articles
 [Scheicher, Ralph H.]'s Articles
 [Araujo, C. Moyses]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Li, Wen]‘s Articles
 [Scheicher, Ralph H.]‘s Articles
 [Araujo, C. Moyses]‘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