Structural and electronic properties of the hydrogen storage compound Ca(BH4)(2)center dot 2NH(3) from first-principles
文献类型：期刊论文
| 作者 | Zhang, Guoqing1,2; Yang, Junzhi1,2; Fu, He1; Zheng, Jie1; Li, Yan1; Li, Xingguo1 |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000300471500050 |
| 出版者 | ELSEVIER SCIENCE BV |
| 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. |
入库方式： OAI收割
来源：化学研究所
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