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学科主题: 物理化学
题名: Li-Na ternary amidoborane for hydrogen storage: experimental and first-principles study
作者: Li, Wen1, 2;  Miao, Ling4;  Scheicher, Ralph H.3;  Xiong, Zhitao1;  Wu, Guotao1;  Araujo, C. Moyses3;  Blomqvist, Andreas3;  Ahuja, Rajeev3;  Feng, Yuanping2;  Chen, Ping1
通讯作者: 陈萍
刊名: DALTON TRANSACTIONS
发表日期: 2012
DOI: 10.1039/c2dt11819j
卷: 41, 期:16, 页:4754-4764
收录类别: SCI
文章类型: Article
部门归属: DNL19
项目归属: DNL1901
产权排名: 1,1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Inorganic & Nuclear
研究领域[WOS]: Chemistry
英文摘要: Li-Na ternary amidoborane, Na[Li(NH2BH3)(2)], was recently synthesized by reacting LiH and NaH with NH3BH3. This mixed-cation amidoborane shows improved dehydrogenation performance compared to that of single-cation amidoboranes, i.e., LiNH2BH3 and NaNH2BH3. In this paper, we synthesized the Li-Na ternary amidoborane by blending and re-crystallizing equivalent LiNH2BH3 and NaNH2BH3 in tetrahydrofuran (THF), and employed first-principles calculations and the special quasirandom structure (SQS) method to theoretically explore the likelihood for the existence of Li1-xNax(NH2BH3) for various Li/Na ratios. The thermodynamic, electronic and phononic properties were investigated to understand the possible dehydrogenation mechanisms of Na[Li(NH2BH3)(2)].
关键词[WOS]: BRILLOUIN-ZONE INTEGRATIONS ;  AMMONIA-BORANE ;  THERMAL-DECOMPOSITION ;  LITHIUM AMIDE ;  MECHANICAL ACTIVATION ;  METAL AMIDOBORANES ;  CRYSTAL-STRUCTURE ;  H SYSTEM ;  RELEASE ;  DEHYDROGENATION
语种: 英语
WOS记录号: WOS:000302023800008
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/118337
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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, Condensed Matter Theory Grp, Dept Phys & Astron, SE-75120 Uppsala, Sweden
4.Huazhong Univ Sci & Technol, Dept Elect Sci & Technol, Wuhan 430074, Peoples R China

Recommended Citation:
Li, Wen,Miao, Ling,Scheicher, Ralph H.,et al. Li-Na ternary amidoborane for hydrogen storage: experimental and first-principles study[J]. DALTON TRANSACTIONS,2012,41(16):4754-4764.
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