Li-Na ternary amidoborane for hydrogen storage: experimental and first-principles study

	Li-Na ternary amidoborane for hydrogen storage: experimental and first-principles study
	Li, Wen 1,2; Miao, Ling 4; Scheicher, Ralph H.3; Xiong, Zhitao 1; Wu, Guotao 1; Araujo, C. Moyses 3; Blomqvist, Andreas 3; Ahuja, Rajeev 3; Feng, Yuanping 2; Chen, Ping 1
刊名	dalton transactions
	2012
卷号	41 期号:16 页码:4754-4764
通讯作者	陈萍
产权排序	1,1
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)].
学科主题	物理化学
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, inorganic & nuclear
研究领域[WOS]	chemistry
关键词[WOS]	brillouin-zone integrations ; ammonia-borane ; thermal-decomposition ; lithium amide ; mechanical activation ; metal amidoboranes ; crystal-structure ; h system ; release ; dehydrogenation
收录类别	SCI
语种	英语
WOS记录号	WOS:000302023800008
公开日期	2013-10-11
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/118337]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
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
推荐引用方式 GB/T 7714	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.
APA	Li, Wen.,Miao, Ling.,Scheicher, Ralph H..,Xiong, Zhitao.,Wu, Guotao.,...&Chen, Ping.(2012).Li-Na ternary amidoborane for hydrogen storage: experimental and first-principles study.dalton transactions,41(16),4754-4764.
MLA	Li, Wen,et al."Li-Na ternary amidoborane for hydrogen storage: experimental and first-principles study".dalton transactions 41.16(2012):4754-4764.