Structural and electronic properties of the hydrogen storage compound Ca(BH4)(2)center dot 2NH(3) from first-principles

doi:10.1016/j.commatsci.2011.10.037

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	Structural and electronic properties of the hydrogen storage compound Ca(BH4)(2)center dot 2NH(3) from first-principles
	Zhang, Guoqing 1,2; Yang, Junzhi 1,2; Fu, He 1; Zheng, Jie 1; Li, Yan 1; Li, Xingguo 1
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2012-03-01
卷号	54 页码:345-349
关键词	Calcium Borohydride Diammoniate Hydrogen Storage First-principles Electronic Properties Hydrogen Removal Energies
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2011.10.037
英文摘要	Ca(BH4)(2)center dot 2NH(3) is considered to be a promising candidate for hydrogen storage. First-principles calculations based on density functional theory (DFT) were performed to study the structural and electronic properties. The optimized crystal structure was determined to be an orthorhombic Pbcn structure, with all atomic positions fully relaxed. The corresponding densities of states and charge densities indicated that strong correlations occur between Ca-B, B-H and N-H, but not between B-N, which obviously excluded the combination of calcium hydride and ammonia borane as the alternative structure. The presence of partial N-H center dot center dot center dot H-B dihydrogen bonding was verified. The calculated band structures implied an indirect wide band gap of 5.85 eV. The Bader charge analysis and calculated hydrogen removal energies were further investigated to explain the improved dehydrogenation properties of Ca(BH4)(2)center dot 2NH(3) compared to pristine Ca(BH4)(2). (C) 2011 Elsevier B.V. All rights reserved.
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000300471500050
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/48965]
专题	中国科学院化学研究所
通讯作者	Li, Xingguo
作者单位	1.Peking Univ, Coll Chem & Mol Engn, State Key Lab Rare Earth Mat Chem & Applicat, BNLMS, Beijing 100871, Peoples R China 2.Peking Univ, Coll Engn, Beijing 100871, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Guoqing,Yang, Junzhi,Fu, He,et al. Structural and electronic properties of the hydrogen storage compound Ca(BH4)(2)center dot 2NH(3) from first-principles[J]. COMPUTATIONAL MATERIALS SCIENCE,2012,54:345-349.
APA	Zhang, Guoqing,Yang, Junzhi,Fu, He,Zheng, Jie,Li, Yan,&Li, Xingguo.(2012).Structural and electronic properties of the hydrogen storage compound Ca(BH4)(2)center dot 2NH(3) from first-principles.COMPUTATIONAL MATERIALS SCIENCE,54,345-349.
MLA	Zhang, Guoqing,et al."Structural and electronic properties of the hydrogen storage compound Ca(BH4)(2)center dot 2NH(3) from first-principles".COMPUTATIONAL MATERIALS SCIENCE 54(2012):345-349.